(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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

C53H67ClN12O12S2 — CID 134576397

About (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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 134576397) has the molecular formula C53H67ClN12O12S2 and a molecular weight of 1163.78 g/mol. Its IUPAC name is (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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: 134576397
• Molecular Formula: C53H67ClN12O12S2
• Molecular Weight: 1163.78 g/mol
• Exact Mass: 1162.41
• IUPAC Name: (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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: C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(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(O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C53H67ClN12O12S2/c1-28(67)44-52(77)65-43(50(75)61-39(45(57)70)23-31-9-17-35(68)18-10-31)27-80-79-26-42(64-46(71)37(56)22-29-5-13-33(54)14-6-29)51(76)63-41(25-32-11-19-36(69)20-12-32)49(74)62-40(24-30-7-15-34(16-8-30)59-53(58)78)48(73)60-38(47(72)66-44)4-2-3-21-55/h5-20,28,37-44,67-69H,2-4,21-27,55-56H2,1H3,(H2,57,70)(H,60,73)(H,61,75)(H,62,74)(H,63,76)(H,64,71)(H,65,77)(H,66,72)(H3,58,59,78)/t28-,37-,38+,39-,40-,41+,42+,43+,44?/m1/s1
• InChIKey: QFHWQDQZUNOHRJ-YLRFYEJUSA-N
• XLogP: -0.38
• TPSA: 414.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.78
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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 134576397) is (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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 C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(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(O)cc2)C(N)=O)NC1=O.

What is the InChIKey of (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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 QFHWQDQZUNOHRJ-YLRFYEJUSA-N. The full InChI is InChI=1S/C53H67ClN12O12S2/c1-28(67)44-52(77)65-43(50(75)61-39(45(57)70)23-31-9-17-35(68)18-10-31)27-80-79-26-42(64-46(71)37(56)22-29-5-13-33(54)14-6-29)51(76)63-41(25-32-11-19-36(69)20-12-32)49(74)62-40(24-30-7-15-34(16-8-30)59-53(58)78)48(73)60-38(47(72)66-44)4-2-3-21-55/h5-20,28,37-44,67-69H,2-4,21-27,55-56H2,1H3,(H2,57,70)(H,60,73)(H,61,75)(H,62,74)(H,63,76)(H,64,71)(H,65,77)(H,66,72)(H3,58,59,78)/t28-,37-,38+,39-,40-,41+,42+,43+,44?/m1/s1.

What are the key properties of (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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 1163.78 g/mol, XLogP of -0.38, 19 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-(carbamoylamino)phenyl]methyl]-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 134576397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).