(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

C25H32N4O7 — CID 100940890

IUPAC(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)c1ccccc1)CNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H32N4O7/c1-25(2,3)36-24(32)28-19(11-7-8-16-26-22(30)18-9-5-4-6-10-18)17-27-23(31)35-21-14-12-20(13-15-21)29(33)34/h4-6,9-10,12-15,19H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeyNIISOEGYPFTYTD-IBGZPJMESA-N
MW500.55 g/mol
LogP4.18
Rot. Bonds11

About (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 100940890) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID100940890
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)c1ccccc1)CNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H32N4O7/c1-25(2,3)36-24(32)28-19(11-7-8-16-26-22(30)18-9-5-4-6-10-18)17-27-23(31)35-21-14-12-20(13-15-21)29(33)34/h4-6,9-10,12-15,19H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeyNIISOEGYPFTYTD-IBGZPJMESA-N
XLogP4.18
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.18
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

(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 101377580
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (CID 100940890) is (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)c1ccccc1)CNC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is NIISOEGYPFTYTD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O7/c1-25(2,3)36-24(32)28-19(11-7-8-16-26-22(30)18-9-5-4-6-10-18)17-27-23(31)35-21-14-12-20(13-15-21)29(33)34/h4-6,9-10,12-15,19H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t19-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 500.55 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 100940890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).