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

C54H67ClN10O12S2 — CID 130323088

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 130323088) has the molecular formula C54H67ClN10O12S2 and a molecular weight of 1147.77 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 130323088
• Molecular Formula: C54H67ClN10O12S2
• Molecular Weight: 1147.77 g/mol
• Exact Mass: 1146.41
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: COc1ccc(CC(NC(=O)[C@@H]2CSSC[C@@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3ccc(C(N)=O)cc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)C(N)=O)cc1
• InChI: InChI=1S/C54H67ClN10O12S2/c1-30(66)46-54(76)64-44(53(75)61-40(48(58)70)25-34-12-21-38(77-2)22-13-34)29-79-78-28-43(59-45(68)23-14-31-8-17-36(55)18-9-31)52(74)63-42(27-33-10-19-37(67)20-11-33)51(73)62-41(26-32-6-15-35(16-7-32)47(57)69)50(72)60-39(49(71)65-46)5-3-4-24-56/h6-13,15-22,30,39-44,46,66-67H,3-5,14,23-29,56H2,1-2H3,(H2,57,69)(H2,58,70)(H,59,68)(H,60,72)(H,61,75)(H,62,73)(H,63,74)(H,64,76)(H,65,71)/t30-,39+,40?,41-,42+,43-,44+,46+/m1/s1
• InChIKey: OUXGLACBSOXRBJ-PYPMYVFOSA-N
• XLogP: 0.60
• TPSA: 365.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.77
LogP ≤ 5	0.60
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,16S,19S)-10-(4-aminobutyl)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 130323088) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is COc1ccc(CC(NC(=O)[C@@H]2CSSC[C@@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3ccc(C(N)=O)cc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)C(N)=O)cc1.

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

The InChIKey is OUXGLACBSOXRBJ-PYPMYVFOSA-N. The full InChI is InChI=1S/C54H67ClN10O12S2/c1-30(66)46-54(76)64-44(53(75)61-40(48(58)70)25-34-12-21-38(77-2)22-13-34)29-79-78-28-43(59-45(68)23-14-31-8-17-36(55)18-9-31)52(74)63-42(27-33-10-19-37(67)20-11-33)51(73)62-41(26-32-6-15-35(16-7-32)47(57)69)50(72)60-39(49(71)65-46)5-3-4-24-56/h6-13,15-22,30,39-44,46,66-67H,3-5,14,23-29,56H2,1-2H3,(H2,57,69)(H2,58,70)(H,59,68)(H,60,72)(H,61,75)(H,62,73)(H,63,74)(H,64,76)(H,65,71)/t30-,39+,40?,41-,42+,43-,44+,46+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1147.77 g/mol, XLogP of 0.60, 20 rotatable bonds, 12 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)-N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 130323088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).