(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

C40H40N6O9 — CID 59894436

IUPAC(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESCC1(c2ccc(CNC(=O)NCc3ccccc3)cc2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C40H40N6O9/c1-40(30-19-17-27(18-20-30)23-42-38(54)41-22-26-11-5-2-6-12-26)37(53)45(39(55)46(40)24-28-13-7-3-8-14-28)25-32(47)43-31(21-33(48)49)35(50)44-34(36(51)52)29-15-9-4-10-16-29/h2-20,31,34H,21-25H2,1H3,(H,43,47)(H,44,50)(H,48,49)(H,51,52)(H2,41,42,54)/t31-,34-,40?/m0/s1
InChIKeyDTUOPGFXXNBZSR-PTERSYDOSA-N
MW748.79 g/mol
LogP3.27
Rot. Bonds16

About (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 59894436) has the molecular formula C40H40N6O9 and a molecular weight of 748.79 g/mol. Its IUPAC name is (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID59894436
Molecular FormulaC40H40N6O9
Molecular Weight748.79 g/mol
Exact Mass748.29
IUPAC Name(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILESCC1(c2ccc(CNC(=O)NCc3ccccc3)cc2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C40H40N6O9/c1-40(30-19-17-27(18-20-30)23-42-38(54)41-22-26-11-5-2-6-12-26)37(53)45(39(55)46(40)24-28-13-7-3-8-14-28)25-32(47)43-31(21-33(48)49)35(50)44-34(36(51)52)29-15-9-4-10-16-29/h2-20,31,34H,21-25H2,1H3,(H,43,47)(H,44,50)(H,48,49)(H,51,52)(H2,41,42,54)/t31-,34-,40?/m0/s1
InChIKeyDTUOPGFXXNBZSR-PTERSYDOSA-N
XLogP3.27
TPSA214.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.79
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 22096523
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59037914
(3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 142666729
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 20714315
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 22945295
(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 10554360
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
CID 69083920
ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 10791332
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
CID 154342917
2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-phenylacetic acid
CID 43358379
(2R)-2-[[2-(benzylcarbamoylamino)acetyl]amino]-2-phenylacetamide
CID 41433363
(3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid
CID 59977150

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 59894436) is (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is CC1(c2ccc(CNC(=O)NCc3ccccc3)cc2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is DTUOPGFXXNBZSR-PTERSYDOSA-N. The full InChI is InChI=1S/C40H40N6O9/c1-40(30-19-17-27(18-20-30)23-42-38(54)41-22-26-11-5-2-6-12-26)37(53)45(39(55)46(40)24-28-13-7-3-8-14-28)25-32(47)43-31(21-33(48)49)35(50)44-34(36(51)52)29-15-9-4-10-16-29/h2-20,31,34H,21-25H2,1H3,(H,43,47)(H,44,50)(H,48,49)(H,51,52)(H2,41,42,54)/t31-,34-,40?/m0/s1.
What are the key properties of (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 748.79 g/mol, XLogP of 3.27, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59894436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).