(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide

C23H28N6O6 — CID 26008277

IUPAC(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H28N6O6/c1-16(22(30)24-18-4-8-20(9-5-18)28(32)33)26-12-3-13-27(15-14-26)17(2)23(31)25-19-6-10-21(11-7-19)29(34)35/h4-11,16-17H,3,12-15H2,1-2H3,(H,24,30)(H,25,31)/t16-,17-/m0/s1
InChIKeyBNIQKKOZSUQUSX-IRXDYDNUSA-N
MW484.51 g/mol
LogP2.86
Rot. Bonds8

About (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide

(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 26008277) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
PubChem CID26008277
Molecular FormulaC23H28N6O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H28N6O6/c1-16(22(30)24-18-4-8-20(9-5-18)28(32)33)26-12-3-13-27(15-14-26)17(2)23(31)25-19-6-10-21(11-7-19)29(34)35/h4-11,16-17H,3,12-15H2,1-2H3,(H,24,30)(H,25,31)/t16-,17-/m0/s1
InChIKeyBNIQKKOZSUQUSX-IRXDYDNUSA-N
XLogP2.86
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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CID 7431081
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CID 95334760
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 25445582
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
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(2S)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851157
(2R)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
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CID 25401165
2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
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(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
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(2R)-2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide (CID 26008277) is (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide is C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is BNIQKKOZSUQUSX-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N6O6/c1-16(22(30)24-18-4-8-20(9-5-18)28(32)33)26-12-3-13-27(15-14-26)17(2)23(31)25-19-6-10-21(11-7-19)29(34)35/h4-11,16-17H,3,12-15H2,1-2H3,(H,24,30)(H,25,31)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 484.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 26008277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).