benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate

C25H27N5O6 — CID 102165395

IUPACbenzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate
SMILESCC[C@@H](Nc1ccc([N+](=O)[O-])cc1)[C@H](CNC(=O)OCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N5O6/c1-2-23(27-19-8-12-21(13-9-19)29(32)33)24(28-20-10-14-22(15-11-20)30(34)35)16-26-25(31)36-17-18-6-4-3-5-7-18/h3-15,23-24,27-28H,2,16-17H2,1H3,(H,26,31)/t23-,24+/m1/s1
InChIKeyUZJDLKCNAALDBT-RPWUZVMVSA-N
MW493.52 g/mol
LogP5.10
Rot. Bonds12

About benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate

benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate (PubChem CID 102165395) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate
PubChem CID102165395
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Namebenzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate
SMILESCC[C@@H](Nc1ccc([N+](=O)[O-])cc1)[C@H](CNC(=O)OCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N5O6/c1-2-23(27-19-8-12-21(13-9-19)29(32)33)24(28-20-10-14-22(15-11-20)30(34)35)16-26-25(31)36-17-18-6-4-3-5-7-18/h3-15,23-24,27-28H,2,16-17H2,1H3,(H,26,31)/t23-,24+/m1/s1
InChIKeyUZJDLKCNAALDBT-RPWUZVMVSA-N
XLogP5.10
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.10
H-Bond Donors ≤ 53
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

benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate (CID 102165395) is benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate is CC[C@@H](Nc1ccc([N+](=O)[O-])cc1)[C@H](CNC(=O)OCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate?
The InChIKey is UZJDLKCNAALDBT-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-2-23(27-19-8-12-21(13-9-19)29(32)33)24(28-20-10-14-22(15-11-20)30(34)35)16-26-25(31)36-17-18-6-4-3-5-7-18/h3-15,23-24,27-28H,2,16-17H2,1H3,(H,26,31)/t23-,24+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate?
benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate has a molecular weight of 493.52 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate is sourced from PubChem (CID 102165395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).