N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide

C24H30N4O3 — CID 174416405

IUPACN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NC(C)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N
InChIInChI=1S/C24H30N4O3/c1-15(2)31-14-20(29)26-16(3)23(30)22-24(25)28(4)19-13-9-8-12-18(19)21(27-22)17-10-6-5-7-11-17/h5-13,15-16,22,24H,14,25H2,1-4H3,(H,26,29)/t16?,22?,24-/m0/s1
InChIKeyDITHKMDLDHEYEE-KQHMIALTSA-N
MW422.53 g/mol
LogP2.13
Rot. Bonds7

About N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide

N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide (PubChem CID 174416405) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide
PubChem CID174416405
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NC(C)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N
InChIInChI=1S/C24H30N4O3/c1-15(2)31-14-20(29)26-16(3)23(30)22-24(25)28(4)19-13-9-8-12-18(19)21(27-22)17-10-6-5-7-11-17/h5-13,15-16,22,24H,14,25H2,1-4H3,(H,26,29)/t16?,22?,24-/m0/s1
InChIKeyDITHKMDLDHEYEE-KQHMIALTSA-N
XLogP2.13
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide
CID 174402680
N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide
CID 174424244
(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
CID 174416398
1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one
CID 175238386
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10481040
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10209060
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 22984528
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
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide (CID 174416405) is N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NC(C)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N.
What is the InChIKey of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide?
The InChIKey is DITHKMDLDHEYEE-KQHMIALTSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-15(2)31-14-20(29)26-16(3)23(30)22-24(25)28(4)19-13-9-8-12-18(19)21(27-22)17-10-6-5-7-11-17/h5-13,15-16,22,24H,14,25H2,1-4H3,(H,26,29)/t16?,22?,24-/m0/s1.
What are the key properties of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide?
N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide has a molecular weight of 422.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 174416405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).