(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate

C69H74N10O16 — CID 177483019

IUPAC(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate
SMILESO=C(Cc1ccccc1)NCCN(CCNC(=O)Cc1ccccc1)C(=O)Oc1ccc(COC(=O)NCCN(CCNC(=O)OCc2ccc(OC(=O)N(CCNC(=O)Cc3ccccc3)CCNC(=O)Cc3ccccc3)cc2)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C69H74N10O16/c80-61(45-51-13-5-1-6-14-51)70-33-39-76(40-34-71-62(81)46-52-15-7-2-8-16-52)67(86)93-58-27-21-55(22-28-58)49-91-65(84)74-37-43-78(69(88)95-60-31-25-57(26-32-60)79(89)90)44-38-75-66(85)92-50-56-23-29-59(30-24-56)94-68(87)77(41-35-72-63(82)47-53-17-9-3-10-18-53)42-36-73-64(83)48-54-19-11-4-12-20-54/h1-32H,33-50H2,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)
InChIKeyMAIPIDWURZFVAO-UHFFFAOYSA-N
MW1299.40 g/mol
LogP7.29
Rot. Bonds34

About (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate

(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate (PubChem CID 177483019) has the molecular formula C69H74N10O16 and a molecular weight of 1299.40 g/mol. Its IUPAC name is (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate
PubChem CID177483019
Molecular FormulaC69H74N10O16
Molecular Weight1299.40 g/mol
Exact Mass1298.53
IUPAC Name(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate
SMILESO=C(Cc1ccccc1)NCCN(CCNC(=O)Cc1ccccc1)C(=O)Oc1ccc(COC(=O)NCCN(CCNC(=O)OCc2ccc(OC(=O)N(CCNC(=O)Cc3ccccc3)CCNC(=O)Cc3ccccc3)cc2)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C69H74N10O16/c80-61(45-51-13-5-1-6-14-51)70-33-39-76(40-34-71-62(81)46-52-15-7-2-8-16-52)67(86)93-58-27-21-55(22-28-58)49-91-65(84)74-37-43-78(69(88)95-60-31-25-57(26-32-60)79(89)90)44-38-75-66(85)92-50-56-23-29-59(30-24-56)94-68(87)77(41-35-72-63(82)47-53-17-9-3-10-18-53)42-36-73-64(83)48-54-19-11-4-12-20-54/h1-32H,33-50H2,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)
InChIKeyMAIPIDWURZFVAO-UHFFFAOYSA-N
XLogP7.29
TPSA324.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.40
LogP ≤ 57.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate with MolForge

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Related Compounds

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benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
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(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
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(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate
CID 102331178
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate (CID 177483019) is (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate is O=C(Cc1ccccc1)NCCN(CCNC(=O)Cc1ccccc1)C(=O)Oc1ccc(COC(=O)NCCN(CCNC(=O)OCc2ccc(OC(=O)N(CCNC(=O)Cc3ccccc3)CCNC(=O)Cc3ccccc3)cc2)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate?
The InChIKey is MAIPIDWURZFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H74N10O16/c80-61(45-51-13-5-1-6-14-51)70-33-39-76(40-34-71-62(81)46-52-15-7-2-8-16-52)67(86)93-58-27-21-55(22-28-58)49-91-65(84)74-37-43-78(69(88)95-60-31-25-57(26-32-60)79(89)90)44-38-75-66(85)92-50-56-23-29-59(30-24-56)94-68(87)77(41-35-72-63(82)47-53-17-9-3-10-18-53)42-36-73-64(83)48-54-19-11-4-12-20-54/h1-32H,33-50H2,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85).
What are the key properties of (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate?
(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate has a molecular weight of 1299.40 g/mol, XLogP of 7.29, 34 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 177483019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).