(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

C39H38N6O9 — CID 90957135

IUPAC(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
SMILESCC(=O)[C@@H](C(=O)ON1C(=O)N(Cc2ccccc2)[C@](C)(c2ccc(NC(=O)Nc3ccccc3C)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C39H38N6O9/c1-24-12-10-11-17-31(24)42-37(52)41-28-20-18-27(19-21-28)39(3)36(51)45(38(53)43(39)23-26-13-6-4-7-14-26)54-35(50)33(25(2)46)44(29-15-8-5-9-16-29)34(49)30(40)22-32(47)48/h4-21,30,33H,22-23,40H2,1-3H3,(H,47,48)(H2,41,42,52)/t30-,33-,39+/m0/s1
InChIKeyOSDZJSYDFCZXFM-YUQVAIFMSA-N
MW734.77 g/mol
LogP4.57
Rot. Bonds13

About (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (PubChem CID 90957135) has the molecular formula C39H38N6O9 and a molecular weight of 734.77 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
PubChem CID90957135
Molecular FormulaC39H38N6O9
Molecular Weight734.77 g/mol
Exact Mass734.27
IUPAC Name(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
SMILESCC(=O)[C@@H](C(=O)ON1C(=O)N(Cc2ccccc2)[C@](C)(c2ccc(NC(=O)Nc3ccccc3C)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C39H38N6O9/c1-24-12-10-11-17-31(24)42-37(52)41-28-20-18-27(19-21-28)39(3)36(51)45(38(53)43(39)23-26-13-6-4-7-14-26)54-35(50)33(25(2)46)44(29-15-8-5-9-16-29)34(49)30(40)22-32(47)48/h4-21,30,33H,22-23,40H2,1-3H3,(H,47,48)(H2,41,42,52)/t30-,33-,39+/m0/s1
InChIKeyOSDZJSYDFCZXFM-YUQVAIFMSA-N
XLogP4.57
TPSA208.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.77
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 91418224
(3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid
CID 91098750
(3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
CID 22970384
(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-(4-carbamimidoylphenyl)-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 57159183
(3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 22970385
(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid
CID 163821536
(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
CID 20714303
3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid
CID 163538238
(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-4-hydroxybutan-2-yl]propanamide
CID 59977125
(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880487
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid
CID 91366678

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (CID 90957135) is (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is CC(=O)[C@@H](C(=O)ON1C(=O)N(Cc2ccccc2)[C@](C)(c2ccc(NC(=O)Nc3ccccc3C)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The InChIKey is OSDZJSYDFCZXFM-YUQVAIFMSA-N. The full InChI is InChI=1S/C39H38N6O9/c1-24-12-10-11-17-31(24)42-37(52)41-28-20-18-27(19-21-28)39(3)36(51)45(38(53)43(39)23-26-13-6-4-7-14-26)54-35(50)33(25(2)46)44(29-15-8-5-9-16-29)34(49)30(40)22-32(47)48/h4-21,30,33H,22-23,40H2,1-3H3,(H,47,48)(H2,41,42,52)/t30-,33-,39+/m0/s1.
What are the key properties of (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid has a molecular weight of 734.77 g/mol, XLogP of 4.57, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 90957135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).