tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

C38H38N6O7S2 — CID 91287939

IUPACtert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](N(c3cnccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C38H38N6O7S2/c1-38(2,3)51-37(46)41-31-16-15-28(35-10-7-21-52-35)22-32(31)40-36(45)27-13-11-26(12-14-27)24-42-20-18-29(25-42)43(34-23-39-19-17-33(34)44(47)48)53(49,50)30-8-5-4-6-9-30/h4-17,19,21-23,29H,18,20,24-25H2,1-3H3,(H,40,45)(H,41,46)/t29-/m0/s1
InChIKeyAFPPXXITNWJDGV-LJAQVGFWSA-N
MW754.89 g/mol
LogP7.79
Rot. Bonds11

About tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 91287939) has the molecular formula C38H38N6O7S2 and a molecular weight of 754.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID91287939
Molecular FormulaC38H38N6O7S2
Molecular Weight754.89 g/mol
Exact Mass754.22
IUPAC Nametert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](N(c3cnccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C38H38N6O7S2/c1-38(2,3)51-37(46)41-31-16-15-28(35-10-7-21-52-35)22-32(31)40-36(45)27-13-11-26(12-14-27)24-42-20-18-29(25-42)43(34-23-39-19-17-33(34)44(47)48)53(49,50)30-8-5-4-6-9-30/h4-17,19,21-23,29H,18,20,24-25H2,1-3H3,(H,40,45)(H,41,46)/t29-/m0/s1
InChIKeyAFPPXXITNWJDGV-LJAQVGFWSA-N
XLogP7.79
TPSA164.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

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tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
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tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
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CID 154433126
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4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 91287939) is tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](N(c3cnccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is AFPPXXITNWJDGV-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H38N6O7S2/c1-38(2,3)51-37(46)41-31-16-15-28(35-10-7-21-52-35)22-32(31)40-36(45)27-13-11-26(12-14-27)24-42-20-18-29(25-42)43(34-23-39-19-17-33(34)44(47)48)53(49,50)30-8-5-4-6-9-30/h4-17,19,21-23,29H,18,20,24-25H2,1-3H3,(H,40,45)(H,41,46)/t29-/m0/s1.
What are the key properties of tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 754.89 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(3S)-3-[benzenesulfonyl-(4-nitro-3-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 91287939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).