2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide

C31H38N4O2 — CID 174400164

IUPAC2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C31H38N4O2/c1-20(32-28(36)18-31-15-21-12-22(16-31)14-23(13-21)17-31)30(37)34-27-19-35(2)26-11-7-6-10-25(26)29(33-27)24-8-4-3-5-9-24/h3-11,20-23,27H,12-19H2,1-2H3,(H,32,36)(H,34,37)/t20?,21?,22?,23?,27-,31?/m1/s1
InChIKeyXQRMTJNUOSGKFS-USWMJHFPSA-N
MW498.67 g/mol
LogP4.53
Rot. Bonds6

About 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide

2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 174400164) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
PubChem CID174400164
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C31H38N4O2/c1-20(32-28(36)18-31-15-21-12-22(16-31)14-23(13-21)17-31)30(37)34-27-19-35(2)26-11-7-6-10-25(26)29(33-27)24-8-4-3-5-9-24/h3-11,20-23,27H,12-19H2,1-2H3,(H,32,36)(H,34,37)/t20?,21?,22?,23?,27-,31?/m1/s1
InChIKeyXQRMTJNUOSGKFS-USWMJHFPSA-N
XLogP4.53
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

L 365260
CID 5311201
Bms 906024
CID 66550890
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
Compound E
CID 11306390
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
CID 14208286
1-(3-Diethylamino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 23757281
1-(3-Amino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 23815458
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-methylamino-phenyl)-urea
CID 23844129
1-(3-Dimethylamino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 23928173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide (CID 174400164) is 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide is CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is XQRMTJNUOSGKFS-USWMJHFPSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-20(32-28(36)18-31-15-21-12-22(16-31)14-23(13-21)17-31)30(37)34-27-19-35(2)26-11-7-6-10-25(26)29(33-27)24-8-4-3-5-9-24/h3-11,20-23,27H,12-19H2,1-2H3,(H,32,36)(H,34,37)/t20?,21?,22?,23?,27-,31?/m1/s1.
What are the key properties of 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 498.67 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 174400164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).