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

C29H36N6O11S2 — CID 10508984

IUPACtert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H36N6O11S2/c1-29(2,3)46-28(37)32(16-9-19-36)17-18-33(48(44,45)27-15-7-5-13-25(27)35(40)41)21-23-11-8-10-22(31-23)20-30-47(42,43)26-14-6-4-12-24(26)34(38)39/h4-8,10-15,30,36H,9,16-21H2,1-3H3
InChIKeyLPFRTMPXECYABI-UHFFFAOYSA-N
MW708.77 g/mol
LogP3.19
Rot. Bonds16

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

tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (PubChem CID 10508984) has the molecular formula C29H36N6O11S2 and a molecular weight of 708.77 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
PubChem CID10508984
Molecular FormulaC29H36N6O11S2
Molecular Weight708.77 g/mol
Exact Mass708.19
IUPAC Nametert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H36N6O11S2/c1-29(2,3)46-28(37)32(16-9-19-36)17-18-33(48(44,45)27-15-7-5-13-25(27)35(40)41)21-23-11-8-10-22(31-23)20-30-47(42,43)26-14-6-4-12-24(26)34(38)39/h4-8,10-15,30,36H,9,16-21H2,1-3H3
InChIKeyLPFRTMPXECYABI-UHFFFAOYSA-N
XLogP3.19
TPSA232.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (CID 10508984) is tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The InChIKey is LPFRTMPXECYABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O11S2/c1-29(2,3)46-28(37)32(16-9-19-36)17-18-33(48(44,45)27-15-7-5-13-25(27)35(40)41)21-23-11-8-10-22(31-23)20-30-47(42,43)26-14-6-4-12-24(26)34(38)39/h4-8,10-15,30,36H,9,16-21H2,1-3H3.
What are the key properties of tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate has a molecular weight of 708.77 g/mol, XLogP of 3.19, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 10508984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).