2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C29H33N3O3 — CID 140741165

IUPAC2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCc1ccc2ccccc2c1CN1C(=O)[C@@H](C(C)C(N)=O)CN(C(=O)CC(C)C)c2ccccc21
InChIInChI=1S/C29H33N3O3/c1-18(2)15-27(33)31-17-24(20(4)28(30)34)29(35)32(26-12-8-7-11-25(26)31)16-23-19(3)13-14-21-9-5-6-10-22(21)23/h5-14,18,20,24H,15-17H2,1-4H3,(H2,30,34)/t20?,24-/m1/s1
InChIKeyQJTLZVVBUSRHAS-PIFIWZBESA-N
MW471.60 g/mol
LogP4.81
Rot. Bonds6

About 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 140741165) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID140741165
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCc1ccc2ccccc2c1CN1C(=O)[C@@H](C(C)C(N)=O)CN(C(=O)CC(C)C)c2ccccc21
InChIInChI=1S/C29H33N3O3/c1-18(2)15-27(33)31-17-24(20(4)28(30)34)29(35)32(26-12-8-7-11-25(26)31)16-23-19(3)13-14-21-9-5-6-10-22(21)23/h5-14,18,20,24H,15-17H2,1-4H3,(H2,30,34)/t20?,24-/m1/s1
InChIKeyQJTLZVVBUSRHAS-PIFIWZBESA-N
XLogP4.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741255
2-[(3S)-1-acetyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741190
2-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 140741195
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118076813
2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 135305124
(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide
CID 118077219
methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate
CID 118086577
5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid;hydrochloride
CID 118076634
N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
CID 118077290
(2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
CID 147759096
N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077228
(2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide
CID 171838432

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 140741165) is 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is Cc1ccc2ccccc2c1CN1C(=O)[C@@H](C(C)C(N)=O)CN(C(=O)CC(C)C)c2ccccc21.
What is the InChIKey of 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is QJTLZVVBUSRHAS-PIFIWZBESA-N. The full InChI is InChI=1S/C29H33N3O3/c1-18(2)15-27(33)31-17-24(20(4)28(30)34)29(35)32(26-12-8-7-11-25(26)31)16-23-19(3)13-14-21-9-5-6-10-22(21)23/h5-14,18,20,24H,15-17H2,1-4H3,(H2,30,34)/t20?,24-/m1/s1.
What are the key properties of 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 471.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 140741165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).