N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C28H42N6O6S — CID 57058669

IUPACN-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)CN(CC(O)CN1CCN(Cc2cccnc2)CC1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H42N6O6S/c1-21(2)16-33(41(39,40)25-10-8-23(9-11-25)34(37)38)19-24(35)18-32-14-13-31(17-22-7-6-12-29-15-22)20-26(32)27(36)30-28(3,4)5/h6-12,15,21,24,26,35H,13-14,16-20H2,1-5H3,(H,30,36)
InChIKeyZPRMFYTYOMGULV-UHFFFAOYSA-N
MW590.75 g/mol
LogP2.10
Rot. Bonds12

About N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 57058669) has the molecular formula C28H42N6O6S and a molecular weight of 590.75 g/mol. Its IUPAC name is N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
PubChem CID57058669
Molecular FormulaC28H42N6O6S
Molecular Weight590.75 g/mol
Exact Mass590.29
IUPAC NameN-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)CN(CC(O)CN1CCN(Cc2cccnc2)CC1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H42N6O6S/c1-21(2)16-33(41(39,40)25-10-8-23(9-11-25)34(37)38)19-24(35)18-32-14-13-31(17-22-7-6-12-29-15-22)20-26(32)27(36)30-28(3,4)5/h6-12,15,21,24,26,35H,13-14,16-20H2,1-5H3,(H,30,36)
InChIKeyZPRMFYTYOMGULV-UHFFFAOYSA-N
XLogP2.10
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 52.10
H-Bond Donors ≤ 52
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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Related Compounds

(R)-2-(4-nitrophenylsulfonamido-N-(pyridin-3-ylmethyl))-Nhydroxy-3-methylbutanamide
CID 10364088
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide
CID 23657419
N-(2-morpholino-2-(pyridin-3-yl)ethyl)-4-nitrobenzenesulfonamide
CID 16188333
Cambridge id 5728328
CID 2865073
N-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 1150471
1-[3-[benzenesulfonyl(isobutyl)amino]-2-hydroxy-propyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide
CID 481333
(2S)-1-[4-[benzenesulfonyl(isobutyl)amino]-3-hydroxy-butyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide
CID 481376
(2S)-1-[4-[benzenesulfonyl(isobutyl)amino]-3-hydroxy-butanoyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide
CID 481377
(2S)-1-[4-[benzenesulfonyl(isobutyl)amino]-2-hydroxy-butyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide
CID 481383
4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)butanamide
CID 2216455
N1-((3-((4-nitrophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(pyridin-3-ylmethyl)oxalamide
CID 18561411
N-methyl-1-(4-nitrophenyl)sulfonyl-N-(3-pyridin-3-ylpropyl)piperidine-2-carboxamide
CID 20674782

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 57058669) is N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(C)CN(CC(O)CN1CCN(Cc2cccnc2)CC1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The InChIKey is ZPRMFYTYOMGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O6S/c1-21(2)16-33(41(39,40)25-10-8-23(9-11-25)34(37)38)19-24(35)18-32-14-13-31(17-22-7-6-12-29-15-22)20-26(32)27(36)30-28(3,4)5/h6-12,15,21,24,26,35H,13-14,16-20H2,1-5H3,(H,30,36).
What are the key properties of N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 57058669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).