(4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C53H65Cl2N11O11S2 — CID 130323148

About (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 130323148) has the molecular formula C53H65Cl2N11O11S2 and a molecular weight of 1167.21 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 130323148
• Molecular Formula: C53H65Cl2N11O11S2
• Molecular Weight: 1167.21 g/mol
• Exact Mass: 1165.37
• IUPAC Name: (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-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)NC(=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/C53H65Cl2N11O11S2/c1-28(67)44-53(77)65-43(51(75)61-39(46(59)70)23-32-11-19-36(68)20-12-32)27-79-78-26-42(64-47(71)37(57)22-29-7-15-34(54)16-8-29)52(76)63-41(25-31-9-17-35(55)18-10-31)50(74)62-40(24-30-5-13-33(14-6-30)45(58)69)49(73)60-38(48(72)66-44)4-2-3-21-56/h5-20,28,37-44,67-68H,2-4,21-27,56-57H2,1H3,(H2,58,69)(H2,59,70)(H,60,73)(H,61,75)(H,62,74)(H,63,76)(H,64,71)(H,65,77)(H,66,72)/t28-,37+,38+,39?,40-,41+,42-,43+,44+/m1/s1
• InChIKey: HIFBUCZUAJKVKW-IDDJLZPJSA-N
• XLogP: 0.18
• TPSA: 382.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.21
LogP ≤ 5	0.18
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'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 130323148) is (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-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)NC(=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,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is HIFBUCZUAJKVKW-IDDJLZPJSA-N. The full InChI is InChI=1S/C53H65Cl2N11O11S2/c1-28(67)44-53(77)65-43(51(75)61-39(46(59)70)23-32-11-19-36(68)20-12-32)27-79-78-26-42(64-47(71)37(57)22-29-7-15-34(54)16-8-29)52(76)63-41(25-31-9-17-35(55)18-10-31)50(74)62-40(24-30-5-13-33(14-6-30)45(58)69)49(73)60-38(48(72)66-44)4-2-3-21-56/h5-20,28,37-44,67-68H,2-4,21-27,56-57H2,1H3,(H2,58,69)(H2,59,70)(H,60,73)(H,61,75)(H,62,74)(H,63,76)(H,64,71)(H,65,77)(H,66,72)/t28-,37+,38+,39?,40-,41+,42-,43+,44+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1167.21 g/mol, XLogP of 0.18, 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,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-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 130323148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).