(4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide

C54H66Cl2N10O11S2 — CID 146831059

About (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide (PubChem CID 146831059) has the molecular formula C54H66Cl2N10O11S2 and a molecular weight of 1166.22 g/mol. Its IUPAC name is (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide
• PubChem CID: 146831059
• Molecular Formula: C54H66Cl2N10O11S2
• Molecular Weight: 1166.22 g/mol
• Exact Mass: 1164.37
• IUPAC Name: (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)CC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)NC(Cc2ccc(O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C54H66Cl2N10O11S2/c1-29(67)46-54(77)65-44(53(76)62-41(48(60)71)24-33-11-19-38(68)20-12-33)28-79-78-27-43(64-50(73)39(58)23-31-9-17-37(56)18-10-31)45(69)26-35(22-30-7-15-36(55)16-8-30)49(72)63-42(25-32-5-13-34(14-6-32)47(59)70)52(75)61-40(51(74)66-46)4-2-3-21-57/h5-20,29,35,39-44,46,67-68H,2-4,21-28,57-58H2,1H3,(H2,59,70)(H2,60,71)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H,65,77)(H,66,74)/t29-,35-,39+,40+,41?,42-,43-,44+,46+/m1/s1
• InChIKey: SEFHJNSBQHMWNI-HKKHIJRRSA-N
• XLogP: 1.27
• TPSA: 370.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.22
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide (CID 146831059) is (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)CC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)NC(Cc2ccc(O)cc2)C(N)=O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide?

The InChIKey is SEFHJNSBQHMWNI-HKKHIJRRSA-N. The full InChI is InChI=1S/C54H66Cl2N10O11S2/c1-29(67)46-54(77)65-44(53(76)62-41(48(60)71)24-33-11-19-38(68)20-12-33)28-79-78-27-43(64-50(73)39(58)23-31-9-17-37(56)18-10-31)45(69)26-35(22-30-7-15-36(55)16-8-30)49(72)63-42(25-32-5-13-34(14-6-32)47(59)70)52(75)61-40(51(74)66-46)4-2-3-21-57/h5-20,29,35,39-44,46,67-68H,2-4,21-28,57-58H2,1H3,(H2,59,70)(H2,60,71)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H,65,77)(H,66,74)/t29-,35-,39+,40+,41?,42-,43-,44+,46+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide has a molecular weight of 1166.22 g/mol, XLogP of 1.27, 19 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-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-tetrazacycloicosane-4-carboxamide is sourced from PubChem (CID 146831059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).