(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C29H34N4O3 — CID 72714290

IUPAC(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1
InChIKeyBLUPXWDSMIGSEC-RDPSFJRHSA-N
MW486.62 g/mol
LogP3.86
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 72714290) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID72714290
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1
InChIKeyBLUPXWDSMIGSEC-RDPSFJRHSA-N
XLogP3.86
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide
CID 86276129
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
1-[5-(Cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 19700643
6-[4-(2-acetamidophenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768522
7-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 3441788
N-(2,6-dimethylphenyl)-3-(naphthalen-1-ylmethylamino)butanamide
CID 90670385
N-(3-methylphenyl)-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide
CID 2963473
2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)-N-phenylacetamide
CID 2969438
N-{1-[(3-Aminomethyl-phenylcarbamoyl)-methyl]-2-oxo-azepan-3-yl}-3,3-diphenyl-propionamide
CID 10185292
(S)-2-[(S)-4-(4-Dimethylamino-benzyl)-3-isobutyl-2,5-dioxo-[1,4]diazepan-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 10208622
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
3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 10744704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 72714290) is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is BLUPXWDSMIGSEC-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35)/t20-,24-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 486.62 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 72714290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).