(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide

C26H30F3N3O3 — CID 10141141

IUPAC(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(C)CCOC[C@H](C)C(=O)NC1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H30F3N3O3/c1-16(2)13-14-35-15-17(3)24(33)31-23-25(34)32(4)21-8-6-5-7-20(21)22(30-23)18-9-11-19(12-10-18)26(27,28)29/h5-12,16-17,23H,13-15H2,1-4H3,(H,31,33)/t17-,23?/m0/s1
InChIKeyUHHQEYMBYNQULZ-NVHKAFQKSA-N
MW489.54 g/mol
LogP4.66
Rot. Bonds8

About (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 10141141) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID10141141
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(C)CCOC[C@H](C)C(=O)NC1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H30F3N3O3/c1-16(2)13-14-35-15-17(3)24(33)31-23-25(34)32(4)21-8-6-5-7-20(21)22(30-23)18-9-11-19(12-10-18)26(27,28)29/h5-12,16-17,23H,13-15H2,1-4H3,(H,31,33)/t17-,23?/m0/s1
InChIKeyUHHQEYMBYNQULZ-NVHKAFQKSA-N
XLogP4.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 22984534
(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 58635287
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174401768
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide
CID 140522748
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
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
(2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide
CID 90084045
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144593030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide (CID 10141141) is (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide is CC(C)CCOC[C@H](C)C(=O)NC1N=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is UHHQEYMBYNQULZ-NVHKAFQKSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-16(2)13-14-35-15-17(3)24(33)31-23-25(34)32(4)21-8-6-5-7-20(21)22(30-23)18-9-11-19(12-10-18)26(27,28)29/h5-12,16-17,23H,13-15H2,1-4H3,(H,31,33)/t17-,23?/m0/s1.
What are the key properties of (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 489.54 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 10141141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).