(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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

C57H69ClN12O11S2 — CID 44560903

IUPAC(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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
SMILESC[C@@H](O)[C@@H]1NC(=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](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIInChI=1S/C57H69ClN12O11S2/c1-31(71)48-56(80)69-47(54(78)65-43(49(61)73)28-35-9-16-36-6-2-3-7-37(36)24-35)30-83-82-29-46(68-50(74)41(60)25-32-10-17-38(58)18-11-32)55(79)67-45(27-34-14-21-40(72)22-15-34)53(77)66-44(26-33-12-19-39(20-13-33)63-57(62)81)52(76)64-42(51(75)70-48)8-4-5-23-59/h2-3,6-7,9-22,24,31,41-48,71-72H,4-5,8,23,25-30,59-60H2,1H3,(H2,61,73)(H,64,76)(H,65,78)(H,66,77)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H3,62,63,81)/t31-,41-,42+,43+,44-,45+,46-,47+,48+/m1/s1
InChIKeyKJDUOKCGMSIBIC-REVPGNRISA-N
MW1197.84 g/mol
LogP1.07
Rot. Bonds19

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 44560903) has the molecular formula C57H69ClN12O11S2 and a molecular weight of 1197.84 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 CID44560903
Molecular FormulaC57H69ClN12O11S2
Molecular Weight1197.84 g/mol
Exact Mass1196.43
IUPAC Name(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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
SMILESC[C@@H](O)[C@@H]1NC(=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](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIInChI=1S/C57H69ClN12O11S2/c1-31(71)48-56(80)69-47(54(78)65-43(49(61)73)28-35-9-16-36-6-2-3-7-37(36)24-35)30-83-82-29-46(68-50(74)41(60)25-32-10-17-38(58)18-11-32)55(79)67-45(27-34-14-21-40(72)22-15-34)53(77)66-44(26-33-12-19-39(20-13-33)63-57(62)81)52(76)64-42(51(75)70-48)8-4-5-23-59/h2-3,6-7,9-22,24,31,41-48,71-72H,4-5,8,23,25-30,59-60H2,1H3,(H2,61,73)(H,64,76)(H,65,78)(H,66,77)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H3,62,63,81)/t31-,41-,42+,43+,44-,45+,46-,47+,48+/m1/s1
InChIKeyKJDUOKCGMSIBIC-REVPGNRISA-N
XLogP1.07
TPSA394.41 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.84
LogP ≤ 51.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 44560903) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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)[C@@H]1NC(=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](Cc2ccc3ccccc3c2)C(N)=O)NC1=O.
What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 KJDUOKCGMSIBIC-REVPGNRISA-N. The full InChI is InChI=1S/C57H69ClN12O11S2/c1-31(71)48-56(80)69-47(54(78)65-43(49(61)73)28-35-9-16-36-6-2-3-7-37(36)24-35)30-83-82-29-46(68-50(74)41(60)25-32-10-17-38(58)18-11-32)55(79)67-45(27-34-14-21-40(72)22-15-34)53(77)66-44(26-33-12-19-39(20-13-33)63-57(62)81)52(76)64-42(51(75)70-48)8-4-5-23-59/h2-3,6-7,9-22,24,31,41-48,71-72H,4-5,8,23,25-30,59-60H2,1H3,(H2,61,73)(H,64,76)(H,65,78)(H,66,77)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H3,62,63,81)/t31-,41-,42+,43+,44-,45+,46-,47+,48+/m1/s1.
What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 1197.84 g/mol, XLogP of 1.07, 19 rotatable bonds, 14 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)-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-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 44560903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).