tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate

C21H32N4O5 — CID 97260953

IUPACtert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NCC(=O)Nc1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C21H32N4O5/c1-21(2,3)30-20(27)23-13-17(15-9-5-4-6-10-15)22-14-19(26)24-16-11-7-8-12-18(16)25(28)29/h7-8,11-12,15,17,22H,4-6,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyMSIDNFYSXNOKRV-QGZVFWFLSA-N
MW420.51 g/mol
LogP3.60
Rot. Bonds8

About tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate

tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate (PubChem CID 97260953) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate
PubChem CID97260953
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NCC(=O)Nc1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C21H32N4O5/c1-21(2,3)30-20(27)23-13-17(15-9-5-4-6-10-15)22-14-19(26)24-16-11-7-8-12-18(16)25(28)29/h7-8,11-12,15,17,22H,4-6,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyMSIDNFYSXNOKRV-QGZVFWFLSA-N
XLogP3.60
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
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tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
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tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
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tert-butyl N-[2-cyclopentyl-2-[(3-methylfuran-2-yl)methylamino]ethyl]carbamate
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tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
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tert-butyl N-[2-cyclopentyl-2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate (CID 97260953) is tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NCC(=O)Nc1ccccc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate?
The InChIKey is MSIDNFYSXNOKRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-21(2,3)30-20(27)23-13-17(15-9-5-4-6-10-15)22-14-19(26)24-16-11-7-8-12-18(16)25(28)29/h7-8,11-12,15,17,22H,4-6,9-10,13-14H2,1-3H3,(H,23,27)(H,24,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate?
tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate is sourced from PubChem (CID 97260953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).