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

C34H40N6O7 — CID 20714303

IUPAC(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CN2CC(=O)N(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)C3C4CC5CC(C4)CC3C5)C2=O)cc1
InChIInChI=1S/C34H40N6O7/c1-19-4-2-3-5-27(19)37-33(46)36-25-8-6-20(7-9-25)16-38-17-28(41)39(34(38)47)18-29(42)40(32(45)26(35)15-30(43)44)31-23-11-21-10-22(13-23)14-24(31)12-21/h2-9,21-24,26,31H,10-18,35H2,1H3,(H,43,44)(H2,36,37,46)/t21?,22?,23?,24?,26-,31?/m0/s1
InChIKeyRVZJEGMZMSNFNS-OCHMZKJTSA-N
MW644.73 g/mol
LogP3.39
Rot. Bonds10

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

(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 20714303) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 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-amino-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-amino-4-oxobutanoic acid
PubChem CID20714303
Molecular FormulaC34H40N6O7
Molecular Weight644.73 g/mol
Exact Mass644.30
IUPAC Name(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CN2CC(=O)N(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)C3C4CC5CC(C4)CC3C5)C2=O)cc1
InChIInChI=1S/C34H40N6O7/c1-19-4-2-3-5-27(19)37-33(46)36-25-8-6-20(7-9-25)16-38-17-28(41)39(34(38)47)18-29(42)40(32(45)26(35)15-30(43)44)31-23-11-21-10-22(13-23)14-24(31)12-21/h2-9,21-24,26,31H,10-18,35H2,1H3,(H,43,44)(H2,36,37,46)/t21?,22?,23?,24?,26-,31?/m0/s1
InChIKeyRVZJEGMZMSNFNS-OCHMZKJTSA-N
XLogP3.39
TPSA182.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 53.39
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-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid with MolForge

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Related Compounds

(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
(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)-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
3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
CID 18667707
(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
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
(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
ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 162222365
2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid
CID 20616160
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
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
CID 20737923

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-amino-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-amino-4-oxobutanoic acid (CID 20714303) is (3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-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-amino-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-amino-4-oxobutanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2CC(=O)N(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)C3C4CC5CC(C4)CC3C5)C2=O)cc1.
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-amino-4-oxobutanoic acid?
The InChIKey is RVZJEGMZMSNFNS-OCHMZKJTSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-19-4-2-3-5-27(19)37-33(46)36-25-8-6-20(7-9-25)16-38-17-28(41)39(34(38)47)18-29(42)40(32(45)26(35)15-30(43)44)31-23-11-21-10-22(13-23)14-24(31)12-21/h2-9,21-24,26,31H,10-18,35H2,1H3,(H,43,44)(H2,36,37,46)/t21?,22?,23?,24?,26-,31?/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-amino-4-oxobutanoic acid?
(3S)-4-[2-adamantyl-[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 644.73 g/mol, XLogP of 3.39, 10 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-amino-4-oxobutanoic acid is sourced from PubChem (CID 20714303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).