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

C51H68N8O10S2 — CID 159049675

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

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide (PubChem CID 159049675) has the molecular formula C51H68N8O10S2 and a molecular weight of 1017.28 g/mol. Its IUPAC name is (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide
• PubChem CID: 159049675
• Molecular Formula: C51H68N8O10S2
• Molecular Weight: 1017.28 g/mol
• Exact Mass: 1016.45
• IUPAC Name: (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide
• SMILES: CC(O)C(CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)C1
• InChI: InChI=1S/C51H68N8O10S2/c1-30(61)42(27-60)57-48(66)36-25-45(64)46(31(2)62)59-50(68)40(19-11-12-20-52)55-51(69)41(23-35-26-54-39-18-10-9-17-37(35)39)56-47(65)34(21-32-13-5-3-6-14-32)24-44(63)43(29-71-70-28-36)58-49(67)38(53)22-33-15-7-4-8-16-33/h3-10,13-18,26,30-31,34,36,38,40-43,46,54,60-62H,11-12,19-25,27-29,52-53H2,1-2H3,(H,55,69)(H,56,65)(H,57,66)(H,58,67)(H,59,68)/t30?,31-,34-,36+,38-,40+,41-,42?,43+,46+/m1/s1
• InChIKey: JXCKQJMDVOJCHQ-KSQMNGOASA-N
• XLogP: 1.38
• TPSA: 308.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.28
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide (CID 159049675) is (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide.

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

The canonical SMILES for (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide is CC(O)C(CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)C1.

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

The InChIKey is JXCKQJMDVOJCHQ-KSQMNGOASA-N. The full InChI is InChI=1S/C51H68N8O10S2/c1-30(61)42(27-60)57-48(66)36-25-45(64)46(31(2)62)59-50(68)40(19-11-12-20-52)55-51(69)41(23-35-26-54-39-18-10-9-17-37(35)39)56-47(65)34(21-32-13-5-3-6-14-32)24-44(63)43(29-71-70-28-36)58-49(67)38(53)22-33-15-7-4-8-16-33/h3-10,13-18,26,30-31,34,36,38,40-43,46,54,60-62H,11-12,19-25,27-29,52-53H2,1-2H3,(H,55,69)(H,56,65)(H,57,66)(H,58,67)(H,59,68)/t30?,31-,34-,36+,38-,40+,41-,42?,43+,46+/m1/s1.

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

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide has a molecular weight of 1017.28 g/mol, XLogP of 1.38, 17 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-8,11,14-triazacycloicosane-4-carboxamide is sourced from PubChem (CID 159049675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).