(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid

C35H42N6O7 — CID 20714304

IUPAC(3S)-4-[2-adamantyl-[2-[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)CN(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C1=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C35H42N6O7/c1-20-5-3-4-6-27(20)38-34(47)37-26-9-7-21(8-10-26)17-39-18-29(42)40(35(39)48)19-30(43)41(33(46)28(36-2)16-31(44)45)32-24-12-22-11-23(14-24)15-25(32)13-22/h3-10,22-25,28,32,36H,11-19H2,1-2H3,(H,44,45)(H2,37,38,47)/t22?,23?,24?,25?,28-,32?/m0/s1
InChIKeyLLEPPDWSJVSPBV-GTPNYXDQSA-N
MW658.76 g/mol
LogP3.65
Rot. Bonds11

About (3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid

(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 20714304) has the molecular formula C35H42N6O7 and a molecular weight of 658.76 g/mol. Its IUPAC name is (3S)-4-[2-adamantyl-[2-[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-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid
PubChem CID20714304
Molecular FormulaC35H42N6O7
Molecular Weight658.76 g/mol
Exact Mass658.31
IUPAC Name(3S)-4-[2-adamantyl-[2-[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)CN(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C1=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C35H42N6O7/c1-20-5-3-4-6-27(20)38-34(47)37-26-9-7-21(8-10-26)17-39-18-29(42)40(35(39)48)19-30(43)41(33(46)28(36-2)16-31(44)45)32-24-12-22-11-23(14-24)15-25(32)13-22/h3-10,22-25,28,32,36H,11-19H2,1-2H3,(H,44,45)(H2,37,38,47)/t22?,23?,24?,25?,28-,32?/m0/s1
InChIKeyLLEPPDWSJVSPBV-GTPNYXDQSA-N
XLogP3.65
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-adamantyl-[2-[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-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 20714304) is (3S)-4-[2-adamantyl-[2-[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-[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-[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)CN(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C1=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is LLEPPDWSJVSPBV-GTPNYXDQSA-N. The full InChI is InChI=1S/C35H42N6O7/c1-20-5-3-4-6-27(20)38-34(47)37-26-9-7-21(8-10-26)17-39-18-29(42)40(35(39)48)19-30(43)41(33(46)28(36-2)16-31(44)45)32-24-12-22-11-23(14-24)15-25(32)13-22/h3-10,22-25,28,32,36H,11-19H2,1-2H3,(H,44,45)(H2,37,38,47)/t22?,23?,24?,25?,28-,32?/m0/s1.
What are the key properties of (3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 658.76 g/mol, XLogP of 3.65, 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-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 20714304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).