benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate

C20H23ClN4O6 — CID 162233184

IUPACbenzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate
SMILESNC(=O)c1cc(OCC(N)CCCNC(=O)OCc2ccccc2)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN4O6/c21-18-16(25(28)29)9-14(19(23)26)10-17(18)30-12-15(22)7-4-8-24-20(27)31-11-13-5-2-1-3-6-13/h1-3,5-6,9-10,15H,4,7-8,11-12,22H2,(H2,23,26)(H,24,27)
InChIKeyZVSCNNZMNPGBOT-UHFFFAOYSA-N
MW450.88 g/mol
LogP2.76
Rot. Bonds11

About benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate

benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate (PubChem CID 162233184) has the molecular formula C20H23ClN4O6 and a molecular weight of 450.88 g/mol. Its IUPAC name is benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate
PubChem CID162233184
Molecular FormulaC20H23ClN4O6
Molecular Weight450.88 g/mol
Exact Mass450.13
IUPAC Namebenzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate
SMILESNC(=O)c1cc(OCC(N)CCCNC(=O)OCc2ccccc2)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN4O6/c21-18-16(25(28)29)9-14(19(23)26)10-17(18)30-12-15(22)7-4-8-24-20(27)31-11-13-5-2-1-3-6-13/h1-3,5-6,9-10,15H,4,7-8,11-12,22H2,(H2,23,26)(H,24,27)
InChIKeyZVSCNNZMNPGBOT-UHFFFAOYSA-N
XLogP2.76
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171856292
benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate
CID 89221237
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate?
The IUPAC name of benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate (CID 162233184) is benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate.
What is the SMILES notation for benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate?
The canonical SMILES for benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate is NC(=O)c1cc(OCC(N)CCCNC(=O)OCc2ccccc2)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate?
The InChIKey is ZVSCNNZMNPGBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6/c21-18-16(25(28)29)9-14(19(23)26)10-17(18)30-12-15(22)7-4-8-24-20(27)31-11-13-5-2-1-3-6-13/h1-3,5-6,9-10,15H,4,7-8,11-12,22H2,(H2,23,26)(H,24,27).
What are the key properties of benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate?
benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate has a molecular weight of 450.88 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate is sourced from PubChem (CID 162233184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).