(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

C38H36N6O8 — CID 59037914

IUPAC(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
SMILESCC1(c2ccc(C3=NCCN3)cc2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)N1Cc1ccc2ccccc2c1
InChIInChI=1S/C38H36N6O8/c1-38(28-15-13-26(14-16-28)33-39-17-18-40-33)36(51)43(37(52)44(38)21-23-11-12-24-7-5-6-10-27(24)19-23)22-30(45)41-29(20-31(46)47)34(48)42-32(35(49)50)25-8-3-2-4-9-25/h2-16,19,29,32H,17-18,20-22H2,1H3,(H,39,40)(H,41,45)(H,42,48)(H,46,47)(H,49,50)/t29-,32-,38?/m0/s1
InChIKeyROFDHVZWIUPUJX-SBWGDEKNSA-N
MW704.74 g/mol
LogP2.77
Rot. Bonds13

About (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

(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 (PubChem CID 59037914) has the molecular formula C38H36N6O8 and a molecular weight of 704.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59037914
Molecular FormulaC38H36N6O8
Molecular Weight704.74 g/mol
Exact Mass704.26
IUPAC Name(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
SMILESCC1(c2ccc(C3=NCCN3)cc2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)N1Cc1ccc2ccccc2c1
InChIInChI=1S/C38H36N6O8/c1-38(28-15-13-26(14-16-28)33-39-17-18-40-33)36(51)43(37(52)44(38)21-23-11-12-24-7-5-6-10-27(24)19-23)22-30(45)41-29(20-31(46)47)34(48)42-32(35(49)50)25-8-3-2-4-9-25/h2-16,19,29,32H,17-18,20-22H2,1H3,(H,39,40)(H,41,45)(H,42,48)(H,46,47)(H,49,50)/t29-,32-,38?/m0/s1
InChIKeyROFDHVZWIUPUJX-SBWGDEKNSA-N
XLogP2.77
TPSA197.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.74
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(c2ccc(C3=NCCN3)cc2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)N1Cc1ccc2ccccc2c1.
What is the InChIKey of (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?
The InChIKey is ROFDHVZWIUPUJX-SBWGDEKNSA-N. The full InChI is InChI=1S/C38H36N6O8/c1-38(28-15-13-26(14-16-28)33-39-17-18-40-33)36(51)43(37(52)44(38)21-23-11-12-24-7-5-6-10-27(24)19-23)22-30(45)41-29(20-31(46)47)34(48)42-32(35(49)50)25-8-3-2-4-9-25/h2-16,19,29,32H,17-18,20-22H2,1H3,(H,39,40)(H,41,45)(H,42,48)(H,46,47)(H,49,50)/t29-,32-,38?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 704.74 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59037914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).