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

C31H41N5O7S — CID 10532023

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

tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (PubChem CID 10532023) has the molecular formula C31H41N5O7S and a molecular weight of 627.76 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
• PubChem CID: 10532023
• Molecular Formula: C31H41N5O7S
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.27
• IUPAC Name: tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
• SMILES: Cc1cccc(CN(CCN(CCCO)C(=O)OC(C)(C)C)Cc2cccc(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1
• InChI: InChI=1S/C31H41N5O7S/c1-24-10-7-11-25(20-24)22-34(17-18-35(16-9-19-37)30(38)43-31(2,3)4)23-27-13-8-12-26(33-27)21-32-44(41,42)29-15-6-5-14-28(29)36(39)40/h5-8,10-15,20,32,37H,9,16-19,21-23H2,1-4H3
• InChIKey: HQLJJWRZVQPBOT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (CID 10532023) is tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is Cc1cccc(CN(CCN(CCCO)C(=O)OC(C)(C)C)Cc2cccc(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1.

What is the InChIKey of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?

The InChIKey is HQLJJWRZVQPBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O7S/c1-24-10-7-11-25(20-24)22-34(17-18-35(16-9-19-37)30(38)43-31(2,3)4)23-27-13-8-12-26(33-27)21-32-44(41,42)29-15-6-5-14-28(29)36(39)40/h5-8,10-15,20,32,37H,9,16-19,21-23H2,1-4H3.

What are the key properties of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?

tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate has a molecular weight of 627.76 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 10532023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).