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

C54H65Cl3N10O10S2 — CID 167013330

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

(4R,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 167013330) has the molecular formula C54H65Cl3N10O10S2 and a molecular weight of 1184.67 g/mol. Its IUPAC name is (4R,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 167013330
• Molecular Formula: C54H65Cl3N10O10S2
• Molecular Weight: 1184.67 g/mol
• Exact Mass: 1182.34
• IUPAC Name: (4R,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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(Cl)cc2)NC(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC(=O)C(C(C)O)NC1=O
• InChI: InChI=1S/C54H65Cl3N10O10S2/c1-30(68)46-54(77)66-44(53(76)63-40(48(59)71)25-33-10-19-37(56)20-11-33)29-79-78-28-43(61-45(69)23-14-31-8-17-36(55)18-9-31)52(75)65-42(27-34-12-21-38(57)22-13-34)51(74)64-41(26-32-6-15-35(16-7-32)47(58)70)50(73)62-39(49(72)67-46)5-3-4-24-60-2/h6-13,15-22,30,39-44,46,60,68H,3-5,14,23-29H2,1-2H3,(H2,58,70)(H2,59,71)(H,61,69)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,72)/t30?,39-,40+,41+,42-,43+,44-,46?/m0/s1
• InChIKey: NYNSOKZSCKMUIF-VOJLNSPCSA-N
• XLogP: 2.45
• TPSA: 322.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.67
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 167013330) is (4R,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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(Cl)cc2)NC(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC(=O)C(C(C)O)NC1=O.

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

The InChIKey is NYNSOKZSCKMUIF-VOJLNSPCSA-N. The full InChI is InChI=1S/C54H65Cl3N10O10S2/c1-30(68)46-54(77)66-44(53(76)63-40(48(59)71)25-33-10-19-37(56)20-11-33)29-79-78-28-43(61-45(69)23-14-31-8-17-36(55)18-9-31)52(75)65-42(27-34-12-21-38(57)22-13-34)51(74)64-41(26-32-6-15-35(16-7-32)47(58)70)50(73)62-39(49(72)67-46)5-3-4-24-60-2/h6-13,15-22,30,39-44,46,60,68H,3-5,14,23-29H2,1-2H3,(H2,58,70)(H2,59,71)(H,61,69)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,72)/t30?,39-,40+,41+,42-,43+,44-,46?/m0/s1.

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

(4R,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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 1184.67 g/mol, XLogP of 2.45, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-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 167013330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).