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

C27H25N5O6 — CID 22984528

IUPAC(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H25N5O6/c1-17(28-23(33)16-38-20-14-12-19(13-15-20)32(36)37)26(34)30-25-27(35)31(2)22-11-7-6-10-21(22)24(29-25)18-8-4-3-5-9-18/h3-15,17,25H,16H2,1-2H3,(H,28,33)(H,30,34)/t17-,25+/m0/s1
InChIKeyMKZBOVNDBDUJPA-SSOJOUAXSA-N
MW515.53 g/mol
LogP2.43
Rot. Bonds8

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

(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide (PubChem CID 22984528) has the molecular formula C27H25N5O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
PubChem CID22984528
Molecular FormulaC27H25N5O6
Molecular Weight515.53 g/mol
Exact Mass515.18
IUPAC Name(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H25N5O6/c1-17(28-23(33)16-38-20-14-12-19(13-15-20)32(36)37)26(34)30-25-27(35)31(2)22-11-7-6-10-21(22)24(29-25)18-8-4-3-5-9-18/h3-15,17,25H,16H2,1-2H3,(H,28,33)(H,30,34)/t17-,25+/m0/s1
InChIKeyMKZBOVNDBDUJPA-SSOJOUAXSA-N
XLogP2.43
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10209060
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)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
CID 70143399
(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
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CID 67497396
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574
(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)-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-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984479
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CID 174417740
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10456970
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide (CID 22984528) is (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide is C[C@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide?
The InChIKey is MKZBOVNDBDUJPA-SSOJOUAXSA-N. The full InChI is InChI=1S/C27H25N5O6/c1-17(28-23(33)16-38-20-14-12-19(13-15-20)32(36)37)26(34)30-25-27(35)31(2)22-11-7-6-10-21(22)24(29-25)18-8-4-3-5-9-18/h3-15,17,25H,16H2,1-2H3,(H,28,33)(H,30,34)/t17-,25+/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide?
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide has a molecular weight of 515.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 22984528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).