(2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

C25H26N4O — CID 174402434

IUPAC(2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](N)C(=O)NC1CN(Cc2ccccc2)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C25H26N4O/c1-18(26)25(30)28-23-17-29(16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)24(27-23)20-12-6-3-7-13-20/h2-15,18,23H,16-17,26H2,1H3,(H,28,30)/t18-,23?/m0/s1
InChIKeyVCRSUQHNVJXUTF-XNUZUHMRSA-N
MW398.51 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

(2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 174402434) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide
PubChem CID174402434
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](N)C(=O)NC1CN(Cc2ccccc2)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C25H26N4O/c1-18(26)25(30)28-23-17-29(16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)24(27-23)20-12-6-3-7-13-20/h2-15,18,23H,16-17,26H2,1H3,(H,28,30)/t18-,23?/m0/s1
InChIKeyVCRSUQHNVJXUTF-XNUZUHMRSA-N
XLogP3.33
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
CID 174404175
N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide
CID 174419694
(2S)-2-amino-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 23554370
2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide
CID 175240240
N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(3,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 174415745
(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
CID 174416398
N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 174415702
2-[[2-(1-adamantyl)acetyl]amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
CID 174400164
(2S)-2-amino-N-(1-benzyl-2-oxopyrrolidin-3-yl)propanamide
CID 119308609
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2R)-2-amino-3-phenyl-N-(6-phenyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)propanamide
CID 67878890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide (CID 174402434) is (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide is C[C@H](N)C(=O)NC1CN(Cc2ccccc2)c2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is VCRSUQHNVJXUTF-XNUZUHMRSA-N. The full InChI is InChI=1S/C25H26N4O/c1-18(26)25(30)28-23-17-29(16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)24(27-23)20-12-6-3-7-13-20/h2-15,18,23H,16-17,26H2,1H3,(H,28,30)/t18-,23?/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide?
(2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 398.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-benzyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 174402434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).