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

C47H64N12O12S2 — CID 10011348

About (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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 10011348) has the molecular formula C47H64N12O12S2 and a molecular weight of 1053.23 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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: 10011348
• Molecular Formula: C47H64N12O12S2
• Molecular Weight: 1053.23 g/mol
• Exact Mass: 1052.42
• IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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: CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cn2ccc(=O)[nH]c2=O)CSSC[C@@H](C(=O)N[C@H](CO)C(C)O)NC1=O
• InChI: InChI=1S/C47H64N12O12S2/c1-25(61)35(22-60)54-45(69)37-24-73-72-23-36(55-40(64)30(49)21-59-17-15-38(63)57-47(59)71)44(68)52-33(18-27-10-4-3-5-11-27)42(66)53-34(19-28-20-50-31-13-7-6-12-29(28)31)43(67)51-32(14-8-9-16-48)41(65)58-39(26(2)62)46(70)56-37/h3-7,10-13,15,17,20,25-26,30,32-37,39,50,60-62H,8-9,14,16,18-19,21-24,48-49H2,1-2H3,(H,51,67)(H,52,68)(H,53,66)(H,54,69)(H,55,64)(H,56,70)(H,58,65)(H,57,63,71)/t25?,26?,30-,32-,33-,34+,35+,36-,37-,39-/m0/s1
• InChIKey: DRJDFRGOGZHJDU-LRCVJKIJSA-N
• XLogP: -3.50
• TPSA: 387.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.23
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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 10011348) is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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 CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cn2ccc(=O)[nH]c2=O)CSSC[C@@H](C(=O)N[C@H](CO)C(C)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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 DRJDFRGOGZHJDU-LRCVJKIJSA-N. The full InChI is InChI=1S/C47H64N12O12S2/c1-25(61)35(22-60)54-45(69)37-24-73-72-23-36(55-40(64)30(49)21-59-17-15-38(63)57-47(59)71)44(68)52-33(18-27-10-4-3-5-11-27)42(66)53-34(19-28-20-50-31-13-7-6-12-29(28)31)43(67)51-32(14-8-9-16-48)41(65)58-39(26(2)62)46(70)56-37/h3-7,10-13,15,17,20,25-26,30,32-37,39,50,60-62H,8-9,14,16,18-19,21-24,48-49H2,1-2H3,(H,51,67)(H,52,68)(H,53,66)(H,54,69)(H,55,64)(H,56,70)(H,58,65)(H,57,63,71)/t25?,26?,30-,32-,33-,34+,35+,36-,37-,39-/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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 1053.23 g/mol, XLogP of -3.50, 17 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl]amino]-16-benzyl-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(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 10011348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).