N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide

C31H36N4O3 — CID 10577689

IUPACN-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide
SMILESCC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H36N4O3/c1-21(36)33-19-25-9-4-6-10-26(25)23-14-12-22(13-15-23)20-35-28-11-7-5-8-24(28)16-17-27(30(35)38)34-29(37)18-31(2,3)32/h4-15,27H,16-20,32H2,1-3H3,(H,33,36)(H,34,37)/t27-/m1/s1
InChIKeyYDPIBYWTSCMBTP-HHHXNRCGSA-N
MW512.65 g/mol
LogP4.08
Rot. Bonds8

About N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide

N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide (PubChem CID 10577689) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide
PubChem CID10577689
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide
SMILESCC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H36N4O3/c1-21(36)33-19-25-9-4-6-10-26(25)23-14-12-22(13-15-23)20-35-28-11-7-5-8-24(28)16-17-27(30(35)38)34-29(37)18-31(2,3)32/h4-15,27H,16-20,32H2,1-3H3,(H,33,36)(H,34,37)/t27-/m1/s1
InChIKeyYDPIBYWTSCMBTP-HHHXNRCGSA-N
XLogP4.08
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide?
The IUPAC name of N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide (CID 10577689) is N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide.
What is the SMILES notation for N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide?
The canonical SMILES for N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide is CC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide?
The InChIKey is YDPIBYWTSCMBTP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-21(36)33-19-25-9-4-6-10-26(25)23-14-12-22(13-15-23)20-35-28-11-7-5-8-24(28)16-17-27(30(35)38)34-29(37)18-31(2,3)32/h4-15,27H,16-20,32H2,1-3H3,(H,33,36)(H,34,37)/t27-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide?
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide has a molecular weight of 512.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide is sourced from PubChem (CID 10577689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).