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

C27H24F2N4O3 — CID 10051253

IUPAC(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1c(F)cccc1F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24F2N4O3/c1-16(30-23(34)15-19-20(28)12-8-13-21(19)29)26(35)32-25-27(36)33(2)22-14-7-6-11-18(22)24(31-25)17-9-4-3-5-10-17/h3-14,16,25H,15H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1
InChIKeyBSFUXRDPHBXDNS-IVCQMTBJSA-N
MW490.51 g/mol
LogP2.97
Rot. Bonds6

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

(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 10051253) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID10051253
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1c(F)cccc1F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24F2N4O3/c1-16(30-23(34)15-19-20(28)12-8-13-21(19)29)26(35)32-25-27(36)33(2)22-14-7-6-11-18(22)24(31-25)17-9-4-3-5-10-17/h3-14,16,25H,15H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1
InChIKeyBSFUXRDPHBXDNS-IVCQMTBJSA-N
XLogP2.97
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
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
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
(2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 86758989
(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)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10141651
(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984479
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10481040
2-[3-(benzenesulfonyl)propanoylamino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174417740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 10051253) is (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1c(F)cccc1F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is BSFUXRDPHBXDNS-IVCQMTBJSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-16(30-23(34)15-19-20(28)12-8-13-21(19)29)26(35)32-25-27(36)33(2)22-14-7-6-11-18(22)24(31-25)17-9-4-3-5-10-17/h3-14,16,25H,15H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 490.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 10051253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).