(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid

C37H51N7O10 — CID 163420265

IUPAC(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C37H51N7O10/c1-21(2)32(33(38)50)44-35(52)25(20-45)19-30(47)29(14-15-31(48)49)42-34(51)24(8-6-16-40-36(39)53)18-27(46)17-23-10-12-26(13-11-23)41-37(54)43-28-9-5-4-7-22(28)3/h4-5,7,9-13,21,24-25,29,32,45H,6,8,14-20H2,1-3H3,(H2,38,50)(H,42,51)(H,44,52)(H,48,49)(H3,39,40,53)(H2,41,43,54)/t24-,25+,29+,32+/m1/s1
InChIKeySBOVPOLPIHIDGS-TWEGKPLISA-N
MW753.85 g/mol
LogP1.75
Rot. Bonds23

About (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid

(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid (PubChem CID 163420265) has the molecular formula C37H51N7O10 and a molecular weight of 753.85 g/mol. Its IUPAC name is (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid
PubChem CID163420265
Molecular FormulaC37H51N7O10
Molecular Weight753.85 g/mol
Exact Mass753.37
IUPAC Name(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C37H51N7O10/c1-21(2)32(33(38)50)44-35(52)25(20-45)19-30(47)29(14-15-31(48)49)42-34(51)24(8-6-16-40-36(39)53)18-27(46)17-23-10-12-26(13-11-23)41-37(54)43-28-9-5-4-7-22(28)3/h4-5,7,9-13,21,24-25,29,32,45H,6,8,14-20H2,1-3H3,(H2,38,50)(H,42,51)(H,44,52)(H,48,49)(H3,39,40,53)(H2,41,43,54)/t24-,25+,29+,32+/m1/s1
InChIKeySBOVPOLPIHIDGS-TWEGKPLISA-N
XLogP1.75
TPSA289.21 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 51.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid 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

(5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 166896540
(4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid
CID 163683529
(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid
CID 163639060
(2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide
CID 163601471
(5S)-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-3-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-6-oxohexanoic acid
CID 146311024
(5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid
CID 163688852
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174269891
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(pentanoylamino)propanoyl]amino]-4-oxobutanoic acid
CID 23647489
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
(4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 146311040

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid?
The IUPAC name of (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid (CID 163420265) is (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid.
What is the SMILES notation for (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid?
The canonical SMILES for (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)cc1.
What is the InChIKey of (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid?
The InChIKey is SBOVPOLPIHIDGS-TWEGKPLISA-N. The full InChI is InChI=1S/C37H51N7O10/c1-21(2)32(33(38)50)44-35(52)25(20-45)19-30(47)29(14-15-31(48)49)42-34(51)24(8-6-16-40-36(39)53)18-27(46)17-23-10-12-26(13-11-23)41-37(54)43-28-9-5-4-7-22(28)3/h4-5,7,9-13,21,24-25,29,32,45H,6,8,14-20H2,1-3H3,(H2,38,50)(H,42,51)(H,44,52)(H,48,49)(H3,39,40,53)(H2,41,43,54)/t24-,25+,29+,32+/m1/s1.
What are the key properties of (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid?
(4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid has a molecular weight of 753.85 g/mol, XLogP of 1.75, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-8-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-4-oxopentanoyl]amino]-7-(hydroxymethyl)-5,8-dioxooctanoic acid is sourced from PubChem (CID 163420265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).