tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate

C37H45N5O7S — CID 10771008

IUPACtert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C37H45N5O7S/c1-37(2,3)49-36(44)40(22-13-25-43)24-23-39(26-30-14-6-4-7-15-30)28-32-18-12-19-33(38-32)29-41(27-31-16-8-5-9-17-31)50(47,48)35-21-11-10-20-34(35)42(45)46/h4-12,14-21,43H,13,22-29H2,1-3H3
InChIKeyPVXGCBLWSBFNAC-UHFFFAOYSA-N
MW703.86 g/mol
LogP6.00
Rot. Bonds17

About tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 10771008) has the molecular formula C37H45N5O7S and a molecular weight of 703.86 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
PubChem CID10771008
Molecular FormulaC37H45N5O7S
Molecular Weight703.86 g/mol
Exact Mass703.30
IUPAC Nametert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C37H45N5O7S/c1-37(2,3)49-36(44)40(22-13-25-43)24-23-39(26-30-14-6-4-7-15-30)28-32-18-12-19-33(38-32)29-41(27-31-16-8-5-9-17-31)50(47,48)35-21-11-10-20-34(35)42(45)46/h4-12,14-21,43H,13,22-29H2,1-3H3
InChIKeyPVXGCBLWSBFNAC-UHFFFAOYSA-N
XLogP6.00
TPSA146.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.86
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate (CID 10771008) is tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate is CC(C)(C)OC(=O)N(CCCO)CCN(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is PVXGCBLWSBFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O7S/c1-37(2,3)49-36(44)40(22-13-25-43)24-23-39(26-30-14-6-4-7-15-30)28-32-18-12-19-33(38-32)29-41(27-31-16-8-5-9-17-31)50(47,48)35-21-11-10-20-34(35)42(45)46/h4-12,14-21,43H,13,22-29H2,1-3H3.
What are the key properties of tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 703.86 g/mol, XLogP of 6.00, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 10771008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).