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

C29H32N4O2 — CID 174419694

IUPACN-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1)c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-20(22-12-6-4-7-13-22)18-27(34)30-21(2)29(35)32-26-19-33(3)25-17-11-10-16-24(25)28(31-26)23-14-8-5-9-15-23/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,34)(H,32,35)/t20?,21-,26+/m0/s1
InChIKeyLFSIVIJBNOEFJY-VEUOEQISSA-N
MW468.60 g/mol
LogP4.11
Rot. Bonds7

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

N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide (PubChem CID 174419694) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide
PubChem CID174419694
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1)c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-20(22-12-6-4-7-13-22)18-27(34)30-21(2)29(35)32-26-19-33(3)25-17-11-10-16-24(25)28(31-26)23-14-8-5-9-15-23/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,34)(H,32,35)/t20?,21-,26+/m0/s1
InChIKeyLFSIVIJBNOEFJY-VEUOEQISSA-N
XLogP4.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide?
The IUPAC name of 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) is N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide is CC(CC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide?
The InChIKey is LFSIVIJBNOEFJY-VEUOEQISSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20(22-12-6-4-7-13-22)18-27(34)30-21(2)29(35)32-26-19-33(3)25-17-11-10-16-24(25)28(31-26)23-14-8-5-9-15-23/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,34)(H,32,35)/t20?,21-,26+/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide?
N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide has a molecular weight of 468.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 174419694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).