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

C54H67Cl2N11O11S2 — CID 137474859

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

(4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 137474859) has the molecular formula C54H67Cl2N11O11S2 and a molecular weight of 1181.24 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-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-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 137474859
• Molecular Formula: C54H67Cl2N11O11S2
• Molecular Weight: 1181.24 g/mol
• Exact Mass: 1179.38
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CNCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C54H67Cl2N11O11S2/c1-29(68)45-54(78)66-44(52(76)62-40(47(59)71)24-32-10-18-36(56)19-11-32)28-80-79-27-43(65-48(72)38(57)23-30-8-16-35(55)17-9-30)53(77)64-42(26-33-12-20-37(69)21-13-33)51(75)63-41(25-31-6-14-34(15-7-31)46(58)70)50(74)61-39(49(73)67-45)5-3-4-22-60-2/h6-21,29,38-45,60,68-69H,3-5,22-28,57H2,1-2H3,(H2,58,70)(H2,59,71)(H,61,74)(H,62,76)(H,63,75)(H,64,77)(H,65,72)(H,66,78)(H,67,73)/t29-,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1
• InChIKey: ZZYFJUDAXUMROT-QFQKUWOTSA-N
• XLogP: 0.44
• TPSA: 368.39 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.24
LogP ≤ 5	0.44
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)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-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-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 137474859) is (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-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-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-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-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CNCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

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

The InChIKey is ZZYFJUDAXUMROT-QFQKUWOTSA-N. The full InChI is InChI=1S/C54H67Cl2N11O11S2/c1-29(68)45-54(78)66-44(52(76)62-40(47(59)71)24-32-10-18-36(56)19-11-32)28-80-79-27-43(65-48(72)38(57)23-30-8-16-35(55)17-9-30)53(77)64-42(26-33-12-20-37(69)21-13-33)51(75)63-41(25-31-6-14-34(15-7-31)46(58)70)50(74)61-39(49(73)67-45)5-3-4-22-60-2/h6-21,29,38-45,60,68-69H,3-5,22-28,57H2,1-2H3,(H2,58,70)(H2,59,71)(H,61,74)(H,62,76)(H,63,75)(H,64,77)(H,65,72)(H,66,78)(H,67,73)/t29-,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1.

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

(4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1181.24 g/mol, XLogP of 0.44, 20 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)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 137474859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).