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

C28H26N4O5 — CID 10141651

IUPAC(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H26N4O5/c1-17(29-24(33)15-18-12-13-22-23(14-18)37-16-36-22)27(34)31-26-28(35)32(2)21-11-7-6-10-20(21)25(30-26)19-8-4-3-5-9-19/h3-14,17,26H,15-16H2,1-2H3,(H,29,33)(H,31,34)/t17-,26?/m0/s1
InChIKeyACXKICPTXMILGP-WFFHQLTOSA-N
MW498.54 g/mol
LogP2.42
Rot. Bonds6

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

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 10141651) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID10141651
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H26N4O5/c1-17(29-24(33)15-18-12-13-22-23(14-18)37-16-36-22)27(34)31-26-28(35)32(2)21-11-7-6-10-20(21)25(30-26)19-8-4-3-5-9-19/h3-14,17,26H,15-16H2,1-2H3,(H,29,33)(H,31,34)/t17-,26?/m0/s1
InChIKeyACXKICPTXMILGP-WFFHQLTOSA-N
XLogP2.42
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
(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-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
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-(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
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
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10456970
(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10209060
2-[3-(benzenesulfonyl)propanoylamino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174417740
N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide
CID 22984536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (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) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is ACXKICPTXMILGP-WFFHQLTOSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-17(29-24(33)15-18-12-13-22-23(14-18)37-16-36-22)27(34)31-26-28(35)32(2)21-11-7-6-10-20(21)25(30-26)19-8-4-3-5-9-19/h3-14,17,26H,15-16H2,1-2H3,(H,29,33)(H,31,34)/t17-,26?/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 498.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 10141651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).