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

C49H66ClN11O12S2 — CID 137474962

About (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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 137474962) has the molecular formula C49H66ClN11O12S2 and a molecular weight of 1100.72 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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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: 137474962
• Molecular Formula: C49H66ClN11O12S2
• Molecular Weight: 1100.72 g/mol
• Exact Mass: 1099.40
• IUPAC Name: (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)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](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=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/C49H66ClN11O12S2/c1-27(62)41-48(72)60-39(47(71)58-36(42(52)66)23-29-9-16-32(63)17-10-29)26-75-74-25-38(55-40(65)20-13-28-7-14-31(50)15-8-28)46(70)59-37(24-30-11-18-33(64)19-12-30)45(69)57-35(6-4-22-54-49(53)73)43(67)56-34(44(68)61-41)5-2-3-21-51/h7-12,14-19,27,34-39,41,62-64H,2-6,13,20-26,51H2,1H3,(H2,52,66)(H,55,65)(H,56,67)(H,57,69)(H,58,71)(H,59,70)(H,60,72)(H,61,68)(H3,53,54,73)/t27?,34-,35+,36+,37-,38+,39-,41?/m0/s1
• InChIKey: ABJHQRBUJCFDNS-UTRJMHMOSA-N
• XLogP: -0.60
• TPSA: 388.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.72
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	14
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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 137474962) is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)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](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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 ABJHQRBUJCFDNS-UTRJMHMOSA-N. The full InChI is InChI=1S/C49H66ClN11O12S2/c1-27(62)41-48(72)60-39(47(71)58-36(42(52)66)23-29-9-16-32(63)17-10-29)26-75-74-25-38(55-40(65)20-13-28-7-14-31(50)15-8-28)46(70)59-37(24-30-11-18-33(64)19-12-30)45(69)57-35(6-4-22-54-49(53)73)43(67)56-34(44(68)61-41)5-2-3-21-51/h7-12,14-19,27,34-39,41,62-64H,2-6,13,20-26,51H2,1H3,(H2,52,66)(H,55,65)(H,56,67)(H,57,69)(H,58,71)(H,59,70)(H,60,72)(H,61,68)(H3,53,54,73)/t27?,34-,35+,36+,37-,38+,39-,41?/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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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 1100.72 g/mol, XLogP of -0.60, 20 rotatable bonds, 14 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-[3-(carbamoylamino)propyl]-19-[3-(4-chlorophenyl)propanoylamino]-7-(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 137474962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).