(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

C37H46N6O7 — CID 22970385

IUPAC(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
SMILESCN[C@@H](CC(=O)O)C(=O)N(C(=O)CN1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(C)(C)C1=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H46N6O7/c1-21-7-5-6-8-28(21)40-35(49)39-27-11-9-22(10-12-27)19-42-36(50)41(34(48)37(42,2)3)20-30(44)43(33(47)29(38-4)18-31(45)46)32-25-14-23-13-24(16-25)17-26(32)15-23/h5-12,23-26,29,32,38H,13-20H2,1-4H3,(H,45,46)(H2,39,40,49)/t23?,24?,25?,26?,29-,32?/m0/s1
InChIKeyQITBWWBADZGCNY-WYMLDTHUSA-N
MW686.81 g/mol
LogP4.42
Rot. Bonds11

About (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

(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 (PubChem CID 22970385) has the molecular formula C37H46N6O7 and a molecular weight of 686.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22970385
Molecular FormulaC37H46N6O7
Molecular Weight686.81 g/mol
Exact Mass686.34
IUPAC Name(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
SMILESCN[C@@H](CC(=O)O)C(=O)N(C(=O)CN1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(C)(C)C1=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H46N6O7/c1-21-7-5-6-8-28(21)40-35(49)39-27-11-9-22(10-12-27)19-42-36(50)41(34(48)37(42,2)3)20-30(44)43(33(47)29(38-4)18-31(45)46)32-25-14-23-13-24(16-25)17-26(32)15-23/h5-12,23-26,29,32,38H,13-20H2,1-4H3,(H,45,46)(H2,39,40,49)/t23?,24?,25?,26?,29-,32?/m0/s1
InChIKeyQITBWWBADZGCNY-WYMLDTHUSA-N
XLogP4.42
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.81
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](CC(=O)O)C(=O)N(C(=O)CN1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(C)(C)C1=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (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?
The InChIKey is QITBWWBADZGCNY-WYMLDTHUSA-N. The full InChI is InChI=1S/C37H46N6O7/c1-21-7-5-6-8-28(21)40-35(49)39-27-11-9-22(10-12-27)19-42-36(50)41(34(48)37(42,2)3)20-30(44)43(33(47)29(38-4)18-31(45)46)32-25-14-23-13-24(16-25)17-26(32)15-23/h5-12,23-26,29,32,38H,13-20H2,1-4H3,(H,45,46)(H2,39,40,49)/t23?,24?,25?,26?,29-,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.81 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22970385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).