Pegulicianine
HIT219158740
sdf文件结构编辑类似物检索
HIT ID: HIT219158740
Cas No: 2230217-17-9
分子式: C121H155N17O23S4
分子量: 2343.91
常用名: Pegulicianine
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 1-(5-{[(5S)-5-[(2S)-2-[2-(2-{6-[(4-{2-[3,6-bis(2,3-dihydro-1H-indol-1-yl)-10lambda4-xanthen-10-ylium-9-yl]benzenesulfonyl}cyclohexyl)formamido]hexanamido}acetamido)acetamido]-5-carbamimidamidopentanamido]-5-({2-[2-({[(1R)-2-({1-[5-(butylcarbamoyl)pentyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)-1-carbamoylethyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)pentyl]carbamoyl}pentyl)-2-[(1E,3E)-5-[(2Z)-3-ethyl-1,1-dimethyl-6-sulfonato-2,3-dihydro-1H-inden-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
IUPAC: 1-(5-{[(5S)-5-[(2S)-2-[2-(2-{6-[(4-{2-[3,6-bis(2,3-dihydro-1H-indol-1-yl)-10lambda4-xanthen-10-ylium-9-yl]benzenesulfonyl}cyclohexyl)formamido]hexanamido}acetamido)acetamido]-5-carbamimidamidopentanamido]-5-({2-[2-({[(1R)-2-({1-[5-(butylcarbamoyl)pentyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)-1-carbamoylethyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)pentyl]carbamoyl}pentyl)-2-[(1E,3E)-5-[(2Z)-3-ethyl-1,1-dimethyl-6-sulfonato-2,3-dihydro-1H-inden-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
SMILES: CCCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(\C=C\C=C\C=C3\C(CC)c4ccc(cc4C3(C)C)S([O-])(=O)=O)C(C)(C)c3cc(ccc23)S([O-])(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)CCCCCNC(=O)C2CCC(CC2)S(=O)(=O)c2ccccc2-c2c3ccc(cc3[o+]c3cc(ccc23)N2CCc3ccccc23)N2CCc3ccccc23)C(N)=O)C1=O
SMILES: CCCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(\C=C\C=C\C=C3\C(CC)c4ccc(cc4C3(C)C)S([O-])(=O)=O)C(C)(C)c3cc(ccc23)S([O-])(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)CCCCCNC(=O)C2CCC(CC2)S(=O)(=O)c2ccccc2-c2c3ccc(cc3[o+]c3cc(ccc23)N2CCc3ccccc23)N2CCc3ccccc23)C(N)=O)C1=O
InChI key: JUYCICYAFCLDNR-HEKFMZSQSA-N
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