1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate

C30H39N3O10 — CID 10258038

IUPAC1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate
SMILESCC(=O)N(CCCCCNC(=O)CC(O)(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C30H39N3O10/c1-22(34)32(41-21-23-11-7-5-8-12-23)18-10-6-9-17-31-26(35)19-30(38,28(37)43-29(2,3)4)20-27(36)42-25-15-13-24(14-16-25)33(39)40/h5,7-8,11-16,38H,6,9-10,17-21H2,1-4H3,(H,31,35)
InChIKeyRYTHRNDQISZSSK-UHFFFAOYSA-N
MW601.65 g/mol
LogP3.62
Rot. Bonds16

About 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate

1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate (PubChem CID 10258038) has the molecular formula C30H39N3O10 and a molecular weight of 601.65 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate
PubChem CID10258038
Molecular FormulaC30H39N3O10
Molecular Weight601.65 g/mol
Exact Mass601.26
IUPAC Name1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate
SMILESCC(=O)N(CCCCCNC(=O)CC(O)(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C30H39N3O10/c1-22(34)32(41-21-23-11-7-5-8-12-23)18-10-6-9-17-31-26(35)19-30(38,28(37)43-29(2,3)4)20-27(36)42-25-15-13-24(14-16-25)33(39)40/h5,7-8,11-16,38H,6,9-10,17-21H2,1-4H3,(H,31,35)
InChIKeyRYTHRNDQISZSSK-UHFFFAOYSA-N
XLogP3.62
TPSA174.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10462736
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
benzyl N-[4-[[2-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]butyl]carbamate
CID 101159855
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
CID 177225488
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
CID 142608995
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
benzyl N-[5-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-phenylmethoxyamino]pentyl]carbamate
CID 118391839
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate
CID 177483019
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate (CID 10258038) is 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate is CC(=O)N(CCCCCNC(=O)CC(O)(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate?
The InChIKey is RYTHRNDQISZSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O10/c1-22(34)32(41-21-23-11-7-5-8-12-23)18-10-6-9-17-31-26(35)19-30(38,28(37)43-29(2,3)4)20-27(36)42-25-15-13-24(14-16-25)33(39)40/h5,7-8,11-16,38H,6,9-10,17-21H2,1-4H3,(H,31,35).
What are the key properties of 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate?
1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate has a molecular weight of 601.65 g/mol, XLogP of 3.62, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate is sourced from PubChem (CID 10258038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).