(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C60H71N11O10S2 — CID 166972160

About (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 166972160) has the molecular formula C60H71N11O10S2 and a molecular weight of 1170.43 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 166972160
• Molecular Formula: C60H71N11O10S2
• Molecular Weight: 1170.43 g/mol
• Exact Mass: 1169.48
• IUPAC Name: (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C#Cc1ccc2nc(NCCCC[C@@H]3NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](N)Cc4ccccc4)CSSC[C@@H](C(=O)NC(CO)C(C)O)NC(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C60H71N11O10S2/c1-4-37-22-24-44-40(27-37)23-25-52(64-44)62-26-14-13-21-46-55(76)71-53(36(3)74)60(81)70-51(59(80)68-49(32-72)35(2)73)34-83-82-33-50(69-54(75)43(61)28-38-15-7-5-8-16-38)58(79)66-47(29-39-17-9-6-10-18-39)56(77)67-48(57(78)65-46)30-41-31-63-45-20-12-11-19-42(41)45/h1,5-12,15-20,22-25,27,31,35-36,43,46-51,53,63,72-74H,13-14,21,26,28-30,32-34,61H2,2-3H3,(H,62,64)(H,65,78)(H,66,79)(H,67,77)(H,68,80)(H,69,75)(H,70,81)(H,71,76)/t35?,36-,43-,46+,47+,48-,49?,50+,51+,53+/m1/s1
• InChIKey: UWSPGTLFCVIHBG-DYBVNBQCSA-N
• XLogP: 1.88
• TPSA: 331.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.43
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 166972160) is (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

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

The canonical SMILES for (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C#Cc1ccc2nc(NCCCC[C@@H]3NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](N)Cc4ccccc4)CSSC[C@@H](C(=O)NC(CO)C(C)O)NC(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1.

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

The InChIKey is UWSPGTLFCVIHBG-DYBVNBQCSA-N. The full InChI is InChI=1S/C60H71N11O10S2/c1-4-37-22-24-44-40(27-37)23-25-52(64-44)62-26-14-13-21-46-55(76)71-53(36(3)74)60(81)70-51(59(80)68-49(32-72)35(2)73)34-83-82-33-50(69-54(75)43(61)28-38-15-7-5-8-16-38)58(79)66-47(29-39-17-9-6-10-18-39)56(77)67-48(57(78)65-46)30-41-31-63-45-20-12-11-19-42(41)45/h1,5-12,15-20,22-25,27,31,35-36,43,46-51,53,63,72-74H,13-14,21,26,28-30,32-34,61H2,2-3H3,(H,62,64)(H,65,78)(H,66,79)(H,67,77)(H,68,80)(H,69,75)(H,70,81)(H,71,76)/t35?,36-,43-,46+,47+,48-,49?,50+,51+,53+/m1/s1.

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

(4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1170.43 g/mol, XLogP of 1.88, 19 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-10-[4-[(6-ethynylquinolin-2-yl)amino]butyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 166972160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).