(4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide

C54H74N8O9S2 — CID 158065160

IUPAC(4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CCC(=O)[C@@H](NC(=O)[C@H](N)CC2=CC=CC=CC2)CSSC[C@@H](C(=O)N[C@H](C)[C@@H](C)O)NC1=O
InChIInChI=1S/C54H74N8O9S2/c1-33(34(2)63)57-53(70)46-32-73-72-31-45(60-50(67)42(56)29-37-18-7-4-5-8-19-37)47(65)26-25-40(28-36-16-9-6-10-17-36)49(66)59-44(30-39-22-15-21-38-20-11-12-23-41(38)39)52(69)58-43(24-13-14-27-55)51(68)62-48(35(3)64)54(71)61-46/h4-12,16-18,20,22-23,33-35,40,42-46,48,63-64H,13-15,19,21,24-32,55-56H2,1-3H3,(H,57,70)(H,58,69)(H,59,66)(H,60,67)(H,61,71)(H,62,68)/t33-,34-,35-,40+,42-,43+,44-,45+,46+,48+/m1/s1
InChIKeyFLDCUQUAHWINRY-WIORAKOESA-N
MW1043.37 g/mol
LogP2.99
Rot. Bonds16

About (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide

(4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide (PubChem CID 158065160) has the molecular formula C54H74N8O9S2 and a molecular weight of 1043.37 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide
PubChem CID158065160
Molecular FormulaC54H74N8O9S2
Molecular Weight1043.37 g/mol
Exact Mass1042.50
IUPAC Name(4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CCC(=O)[C@@H](NC(=O)[C@H](N)CC2=CC=CC=CC2)CSSC[C@@H](C(=O)N[C@H](C)[C@@H](C)O)NC1=O
InChIInChI=1S/C54H74N8O9S2/c1-33(34(2)63)57-53(70)46-32-73-72-31-45(60-50(67)42(56)29-37-18-7-4-5-8-19-37)47(65)26-25-40(28-36-16-9-6-10-17-36)49(66)59-44(30-39-22-15-21-38-20-11-12-23-41(38)39)52(69)58-43(24-13-14-27-55)51(68)62-48(35(3)64)54(71)61-46/h4-12,16-18,20,22-23,33-35,40,42-46,48,63-64H,13-15,19,21,24-32,55-56H2,1-3H3,(H,57,70)(H,58,69)(H,59,66)(H,60,67)(H,61,71)(H,62,68)/t33-,34-,35-,40+,42-,43+,44-,45+,46+,48+/m1/s1
InChIKeyFLDCUQUAHWINRY-WIORAKOESA-N
XLogP2.99
TPSA284.17 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.37
LogP ≤ 52.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-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

Related Compounds

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
CID 158448503
(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)
CID 160549841
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118718774
(4R,7S,10S,13R,16S,19R)-10-(5-aminopentyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 138721217
(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid
CID 165018647
ethane;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid
CID 165018646
(4R,7S,10S,13R,16R,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide
CID 146831059
tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
CID 159453283
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 155375977
(4R,7S,10S,13R,16S,19S)-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(5-aminopentyl)-13-[(4-carbamoylphenyl)methyl]-16-[(4-chlorophenyl)methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 167013176
acetic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 172677215
tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
CID 162145971

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide?
The IUPAC name of (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide (CID 158065160) is (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CCC(=O)[C@@H](NC(=O)[C@H](N)CC2=CC=CC=CC2)CSSC[C@@H](C(=O)N[C@H](C)[C@@H](C)O)NC1=O.
What is the InChIKey of (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide?
The InChIKey is FLDCUQUAHWINRY-WIORAKOESA-N. The full InChI is InChI=1S/C54H74N8O9S2/c1-33(34(2)63)57-53(70)46-32-73-72-31-45(60-50(67)42(56)29-37-18-7-4-5-8-19-37)47(65)26-25-40(28-36-16-9-6-10-17-36)49(66)59-44(30-39-22-15-21-38-20-11-12-23-41(38)39)52(69)58-43(24-13-14-27-55)51(68)62-48(35(3)64)54(71)61-46/h4-12,16-18,20,22-23,33-35,40,42-46,48,63-64H,13-15,19,21,24-32,55-56H2,1-3H3,(H,57,70)(H,58,69)(H,59,66)(H,60,67)(H,61,71)(H,62,68)/t33-,34-,35-,40+,42-,43+,44-,45+,46+,48+/m1/s1.
What are the key properties of (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide?
(4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide has a molecular weight of 1043.37 g/mol, XLogP of 2.99, 16 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13R,16S,20R)-10-(4-aminobutyl)-20-[[(2R)-2-amino-3-cyclohepta-1,3,5-trien-1-ylpropanoyl]amino]-16-benzyl-13-(3,4-dihydronaphthalen-1-ylmethyl)-N-[(2R,3R)-3-hydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,19-pentaoxo-1,2-dithia-5,8,11,14-tetrazacyclohenicosane-4-carboxamide is sourced from PubChem (CID 158065160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).