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

C54H67ClN10O12S2 — CID 167013510

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

(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 167013510) has the molecular formula C54H67ClN10O12S2 and a molecular weight of 1147.77 g/mol. Its IUPAC name is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-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)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 167013510
• Molecular Formula: C54H67ClN10O12S2
• Molecular Weight: 1147.77 g/mol
• Exact Mass: 1146.41
• IUPAC Name: (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C54H67ClN10O12S2/c1-30(66)46-53(76)63-42(51(74)61-40(48(58)71)25-33-10-19-37(67)20-11-33)28-78-79-29-43(59-45(69)23-14-31-8-17-36(55)18-9-31)54(77)65(2)44(27-34-12-21-38(68)22-13-34)52(75)62-41(26-32-6-15-35(16-7-32)47(57)70)50(73)60-39(49(72)64-46)5-3-4-24-56/h6-13,15-22,30,39-44,46,66-68H,3-5,14,23-29,56H2,1-2H3,(H2,57,70)(H2,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,64,72)/t30?,39-,40+,41+,42-,43+,44-,46?/m0/s1
• InChIKey: DXFZJNBYCLHZNO-VOJLNSPCSA-N
• XLogP: 0.64
• TPSA: 367.80 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	1147.77
LogP ≤ 5	0.64
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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-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)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 167013510) is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-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)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.

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

The InChIKey is DXFZJNBYCLHZNO-VOJLNSPCSA-N. The full InChI is InChI=1S/C54H67ClN10O12S2/c1-30(66)46-53(76)63-42(51(74)61-40(48(58)71)25-33-10-19-37(67)20-11-33)28-78-79-29-43(59-45(69)23-14-31-8-17-36(55)18-9-31)54(77)65(2)44(27-34-12-21-38(68)22-13-34)52(75)62-41(26-32-6-15-35(16-7-32)47(57)70)50(73)60-39(49(72)64-46)5-3-4-24-56/h6-13,15-22,30,39-44,46,66-68H,3-5,14,23-29,56H2,1-2H3,(H2,57,70)(H2,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,64,72)/t30?,39-,40+,41+,42-,43+,44-,46?/m0/s1.

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

(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-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 0.64, 19 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 167013510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).