2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid

C59H71N11O12S2 — CID 155204383

About 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid

2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid (PubChem CID 155204383) has the molecular formula C59H71N11O12S2 and a molecular weight of 1190.42 g/mol. Its IUPAC name is 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid
• PubChem CID: 155204383
• Molecular Formula: C59H71N11O12S2
• Molecular Weight: 1190.42 g/mol
• Exact Mass: 1189.47
• IUPAC Name: 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid
• SMILES: CC(O)C(CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNc2ccc3ccc(C(=O)O)cc3n2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
• InChI: InChI=1S/C59H71N11O12S2/c1-33(72)47(30-71)67-57(79)49-32-84-83-31-48(68-52(74)41(60)25-35-13-5-3-6-14-35)56(78)65-45(26-36-15-7-4-8-16-36)54(76)66-46(28-39-29-62-42-18-10-9-17-40(39)42)55(77)64-43(53(75)70-51(34(2)73)58(80)69-49)19-11-12-24-61-50-23-22-37-20-21-38(59(81)82)27-44(37)63-50/h3-10,13-18,20-23,27,29,33-34,41,43,45-49,51,62,71-73H,11-12,19,24-26,28,30-32,60H2,1-2H3,(H,61,63)(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H,81,82)/t33?,34-,41-,43+,45+,46-,47?,48+,49+,51+/m1/s1
• InChIKey: FICJGFOEDDAJCG-FXYXBELASA-N
• XLogP: 1.59
• TPSA: 368.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.42
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid?

The IUPAC name of 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid (CID 155204383) is 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid.

What is the SMILES notation for 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid?

The canonical SMILES for 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid is CC(O)C(CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNc2ccc3ccc(C(=O)O)cc3n2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1.

What is the InChIKey of 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid?

The InChIKey is FICJGFOEDDAJCG-FXYXBELASA-N. The full InChI is InChI=1S/C59H71N11O12S2/c1-33(72)47(30-71)67-57(79)49-32-84-83-31-48(68-52(74)41(60)25-35-13-5-3-6-14-35)56(78)65-45(26-36-15-7-4-8-16-36)54(76)66-46(28-39-29-62-42-18-10-9-17-40(39)42)55(77)64-43(53(75)70-51(34(2)73)58(80)69-49)19-11-12-24-61-50-23-22-37-20-21-38(59(81)82)27-44(37)63-50/h3-10,13-18,20-23,27,29,33-34,41,43,45-49,51,62,71-73H,11-12,19,24-26,28,30-32,60H2,1-2H3,(H,61,63)(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H,81,82)/t33?,34-,41-,43+,45+,46-,47?,48+,49+,51+/m1/s1.

What are the key properties of 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid?

2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid has a molecular weight of 1190.42 g/mol, XLogP of 1.59, 20 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butylamino]quinoline-7-carboxylic acid is sourced from PubChem (CID 155204383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).