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

C26H23F2N5O4 — CID 22984030

IUPAC(2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)C(O)c1c(F)cccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H23F2N5O4/c1-14(30-25(36)22(34)20-16(27)9-7-10-17(20)28)24(35)32-23-26(37)33(2)19-12-4-3-8-15(19)21(31-23)18-11-5-6-13-29-18/h3-14,22-23,34H,1-2H3,(H,30,36)(H,32,35)/t14-,22?,23?/m0/s1
InChIKeyNIBPFBUECBTMTB-WVSTVCSASA-N
MW507.50 g/mol
LogP1.85
Rot. Bonds6

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

(2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 22984030) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID22984030
Molecular FormulaC26H23F2N5O4
Molecular Weight507.50 g/mol
Exact Mass507.17
IUPAC Name(2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)C(O)c1c(F)cccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H23F2N5O4/c1-14(30-25(36)22(34)20-16(27)9-7-10-17(20)28)24(35)32-23-26(37)33(2)19-12-4-3-8-15(19)21(31-23)18-11-5-6-13-29-18/h3-14,22-23,34H,1-2H3,(H,30,36)(H,32,35)/t14-,22?,23?/m0/s1
InChIKeyNIBPFBUECBTMTB-WVSTVCSASA-N
XLogP1.85
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 156291933
CID 156291933
CID 10670961
CID 10670961
CID 72544410
CID 72544410
CID 146681419
CID 146681419
CID 56783587
CID 56783587
CID 72002747
CID 72002747
CID 117073223
CID 117073223
CID 156117905
CID 156117905
CID 156117915
CID 156117915
CID 156118025
CID 156118025
CID 156130238
CID 156130238
CID 176455494
CID 176455494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (CID 22984030) is (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@H](NC(=O)C(O)c1c(F)cccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is NIBPFBUECBTMTB-WVSTVCSASA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-14(30-25(36)22(34)20-16(27)9-7-10-17(20)28)24(35)32-23-26(37)33(2)19-12-4-3-8-15(19)21(31-23)18-11-5-6-13-29-18/h3-14,22-23,34H,1-2H3,(H,30,36)(H,32,35)/t14-,22?,23?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
(2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 507.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 22984030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).