(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

C31H33F2N5O4 — CID 22984023

IUPAC(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NCC(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C31H33F2N5O4/c1-18(35-16-25(39)21-15-19(32)12-13-22(21)33)29(41)37-28-30(42)38(17-26(40)31(2,3)4)24-11-6-5-9-20(24)27(36-28)23-10-7-8-14-34-23/h5-15,18,25,28,35,39H,16-17H2,1-4H3,(H,37,41)/t18-,25?,28?/m0/s1
InChIKeyYUVDZTHECOAZAC-BDXVZMPASA-N
MW577.63 g/mol
LogP3.31
Rot. Bonds9

About (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 22984023) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID22984023
Molecular FormulaC31H33F2N5O4
Molecular Weight577.63 g/mol
Exact Mass577.25
IUPAC Name(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NCC(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C31H33F2N5O4/c1-18(35-16-25(39)21-15-19(32)12-13-22(21)33)29(41)37-28-30(42)38(17-26(40)31(2,3)4)24-11-6-5-9-20(24)27(36-28)23-10-7-8-14-34-23/h5-15,18,25,28,35,39H,16-17H2,1-4H3,(H,37,41)/t18-,25?,28?/m0/s1
InChIKeyYUVDZTHECOAZAC-BDXVZMPASA-N
XLogP3.31
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
CID 25920887
1-[2-(Dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-2-hydroxypropyl]-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 69480974
1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2R)-2-hydroxypropyl]-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69482699
1-[2-(Dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(1S)-2-hydroxy-1-methylethyl]-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 69482754
1-[2-(Dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-methylethyl]-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 69482785
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-(2-oxoquinazolin-1(2H)-yl)acetamide
CID 46881700
methyl N-[(1S)-1-[[(1S,3S,4S)-1-benzyl-3-hydroxy-5-[4-[6-(hydroxymethyl)-3-pyridyl]phenyl]-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 56594367
methyl N-[(1S)-1-[[(1S,3S,4S)-1-benzyl-3-hydroxy-5-[4-[6-(hydroxymethyl)-3-pyridyl]phenyl]-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butyl]amino]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 71592540
2-pyridylmethyl N-[(1S)-1-[(4-amino-1-benzyl-3,3-difluoro-2-hydroxy-5-phenyl-pentyl)carbamoyl]-2-methyl-propyl]carbamate
CID 3011055
3-(2-(R)-cyclopropylmethyl-5-(3,5-difluorophenyl)-3 (S)-hydroxyl-1-oxopentyl)amino-1-methyl-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 9807077
(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 20597113
benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate
CID 21366360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 22984023) is (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NCC(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is YUVDZTHECOAZAC-BDXVZMPASA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-18(35-16-25(39)21-15-19(32)12-13-22(21)33)29(41)37-28-30(42)38(17-26(40)31(2,3)4)24-11-6-5-9-20(24)27(36-28)23-10-7-8-14-34-23/h5-15,18,25,28,35,39H,16-17H2,1-4H3,(H,37,41)/t18-,25?,28?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 577.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 22984023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).