(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide

C31H34F2N6O4 — CID 22984029

IUPAC(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide
SMILESCCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)C(O)c2c(F)cccc2F)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C31H34F2N6O4/c1-4-38(5-2)17-18-39-24-15-7-6-11-20(24)26(23-14-8-9-16-34-23)36-28(31(39)43)37-29(41)19(3)35-30(42)27(40)25-21(32)12-10-13-22(25)33/h6-16,19,27-28,40H,4-5,17-18H2,1-3H3,(H,35,42)(H,37,41)/t19-,27?,28?/m0/s1
InChIKeyMNKOAQNXSJCCHH-SIVPSFGVSA-N
MW592.65 g/mol
LogP2.57
Rot. Bonds11

About (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide

(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide (PubChem CID 22984029) has the molecular formula C31H34F2N6O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide
PubChem CID22984029
Molecular FormulaC31H34F2N6O4
Molecular Weight592.65 g/mol
Exact Mass592.26
IUPAC Name(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide
SMILESCCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)C(O)c2c(F)cccc2F)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C31H34F2N6O4/c1-4-38(5-2)17-18-39-24-15-7-6-11-20(24)26(23-14-8-9-16-34-23)36-28(31(39)43)37-29(41)19(3)35-30(42)27(40)25-21(32)12-10-13-22(25)33/h6-16,19,27-28,40H,4-5,17-18H2,1-3H3,(H,35,42)(H,37,41)/t19-,27?,28?/m0/s1
InChIKeyMNKOAQNXSJCCHH-SIVPSFGVSA-N
XLogP2.57
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 72544410
N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
CID 146681419
(2R)-1-(4,4-difluorocyclohexanecarbonyl)-4,4-difluoro-N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 168451669
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 56783587
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyridin-2-ylbutanamide
CID 72002747
2-(3,5-difluorophenyl)-2-hydroxy-N-(3-methyl-4-(6-methylpyridin-3-yl)phenyl)acetamide
CID 156117905
(3R)-3-[[(2R)-2-[(3,5-difluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455494
(3R)-3-[[(2R)-2-[(2,6-difluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455495
(3R)-3-[[(2R)-2-[(2-fluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455498
(3R)-3-[[(2R)-2-[(3-fluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455499
(3R)-3-[[(2R)-2-[(4-fluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455500
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R,3S)-2-hydroxy-3-[[2-hydroxy-2-(2-pyridyl)propanoyl]amino]-4-phenyl-butyl]amino]propyl]carbamate
CID 482045

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide?
The IUPAC name of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide (CID 22984029) is (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide is CCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)C(O)c2c(F)cccc2F)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide?
The InChIKey is MNKOAQNXSJCCHH-SIVPSFGVSA-N. The full InChI is InChI=1S/C31H34F2N6O4/c1-4-38(5-2)17-18-39-24-15-7-6-11-20(24)26(23-14-8-9-16-34-23)36-28(31(39)43)37-29(41)19(3)35-30(42)27(40)25-21(32)12-10-13-22(25)33/h6-16,19,27-28,40H,4-5,17-18H2,1-3H3,(H,35,42)(H,37,41)/t19-,27?,28?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide?
(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide has a molecular weight of 592.65 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide is sourced from PubChem (CID 22984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).