(4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C54H66Cl3N11O10S2 — CID 167013176

About (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 167013176) has the molecular formula C54H66Cl3N11O10S2 and a molecular weight of 1199.68 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-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,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 167013176
• Molecular Formula: C54H66Cl3N11O10S2
• Molecular Weight: 1199.68 g/mol
• Exact Mass: 1197.35
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)NC(Cc2ccc(Cl)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C54H66Cl3N11O10S2/c1-29(69)45-54(78)67-44(52(76)63-40(47(61)71)24-32-10-18-36(56)19-11-32)28-80-79-27-43(66-48(72)38(59)23-30-8-16-35(55)17-9-30)53(77)65-42(26-33-12-20-37(57)21-13-33)51(75)64-41(25-31-6-14-34(15-7-31)46(60)70)50(74)62-39(49(73)68-45)5-3-2-4-22-58/h6-21,29,38-45,69H,2-5,22-28,58-59H2,1H3,(H2,60,70)(H2,61,71)(H,62,74)(H,63,76)(H,64,75)(H,65,77)(H,66,72)(H,67,78)(H,68,73)/t29-,38+,39+,40?,41-,42+,43-,44+,45+/m1/s1
• InChIKey: WMPZXYCYNFFKEK-QHDAADEQSA-N
• XLogP: 1.52
• TPSA: 362.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	12
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,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-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,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 167013176) is (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-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,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-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,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)NC(Cc2ccc(Cl)cc2)C(N)=O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is WMPZXYCYNFFKEK-QHDAADEQSA-N. The full InChI is InChI=1S/C54H66Cl3N11O10S2/c1-29(69)45-54(78)67-44(52(76)63-40(47(61)71)24-32-10-18-36(56)19-11-32)28-80-79-27-43(66-48(72)38(59)23-30-8-16-35(55)17-9-30)53(77)65-42(26-33-12-20-37(57)21-13-33)51(75)64-41(25-31-6-14-34(15-7-31)46(60)70)50(74)62-39(49(73)68-45)5-3-2-4-22-58/h6-21,29,38-45,69H,2-5,22-28,58-59H2,1H3,(H2,60,70)(H2,61,71)(H,62,74)(H,63,76)(H,64,75)(H,65,77)(H,66,72)(H,67,78)(H,68,73)/t29-,38+,39+,40?,41-,42+,43-,44+,45+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1199.68 g/mol, XLogP of 1.52, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 167013176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).