tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate

C35H41N5O7 — CID 143711631

IUPACtert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate
SMILESCc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc([N+](=O)[O-])c2)ccc1C(C)CO
InChIInChI=1S/C35H41N5O7/c1-22-17-26(10-12-29(22)23(2)21-41)31(38-27-11-9-25-13-14-36-32(42)30(25)19-27)33(43)39(16-15-37-34(44)47-35(3,4)5)20-24-7-6-8-28(18-24)40(45)46/h6-14,17-19,23,31,38,41H,15-16,20-21H2,1-5H3,(H,36,42)(H,37,44)
InChIKeyCEKZQFMIWSEQKA-UHFFFAOYSA-N
MW643.74 g/mol
LogP5.55
Rot. Bonds12

About tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate (PubChem CID 143711631) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate
PubChem CID143711631
Molecular FormulaC35H41N5O7
Molecular Weight643.74 g/mol
Exact Mass643.30
IUPAC Nametert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate
SMILESCc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc([N+](=O)[O-])c2)ccc1C(C)CO
InChIInChI=1S/C35H41N5O7/c1-22-17-26(10-12-29(22)23(2)21-41)31(38-27-11-9-25-13-14-36-32(42)30(25)19-27)33(43)39(16-15-37-34(44)47-35(3,4)5)20-24-7-6-8-28(18-24)40(45)46/h6-14,17-19,23,31,38,41H,15-16,20-21H2,1-5H3,(H,36,42)(H,37,44)
InChIKeyCEKZQFMIWSEQKA-UHFFFAOYSA-N
XLogP5.55
TPSA166.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.55
H-Bond Donors ≤ 54
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

tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate
CID 59315042
methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315581
N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
CID 59315035
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
CID 59315341
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
CID 58965072
N-ethyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 38603487
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate (CID 143711631) is tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate is Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc([N+](=O)[O-])c2)ccc1C(C)CO.
What is the InChIKey of tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate?
The InChIKey is CEKZQFMIWSEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-22-17-26(10-12-29(22)23(2)21-41)31(38-27-11-9-25-13-14-36-32(42)30(25)19-27)33(43)39(16-15-37-34(44)47-35(3,4)5)20-24-7-6-8-28(18-24)40(45)46/h6-14,17-19,23,31,38,41H,15-16,20-21H2,1-5H3,(H,36,42)(H,37,44).
What are the key properties of tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 643.74 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]-[(3-nitrophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 143711631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).