N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C32H44N3O9PS — CID 66555840

IUPACN-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOP(=O)(OCC)C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H44N3O9PS/c1-6-43-45(39,44-7-2)32(26-13-15-27(16-14-26)35(37)38)33-30(21-25-11-9-8-10-12-25)31(36)23-34(22-24(3)4)46(40,41)29-19-17-28(42-5)18-20-29/h8-20,24,30-33,36H,6-7,21-23H2,1-5H3/t30-,31+,32?/m0/s1
InChIKeyZWBCPEGPEPYRGX-JGIBFQFJSA-N
MW677.76 g/mol
LogP5.78
Rot. Bonds19

About N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 66555840) has the molecular formula C32H44N3O9PS and a molecular weight of 677.76 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID66555840
Molecular FormulaC32H44N3O9PS
Molecular Weight677.76 g/mol
Exact Mass677.25
IUPAC NameN-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOP(=O)(OCC)C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H44N3O9PS/c1-6-43-45(39,44-7-2)32(26-13-15-27(16-14-26)35(37)38)33-30(21-25-11-9-8-10-12-25)31(36)23-34(22-24(3)4)46(40,41)29-19-17-28(42-5)18-20-29/h8-20,24,30-33,36H,6-7,21-23H2,1-5H3/t30-,31+,32?/m0/s1
InChIKeyZWBCPEGPEPYRGX-JGIBFQFJSA-N
XLogP5.78
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 55.78
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 71597514
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985460
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985346
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
[(2S,3R)-1-[4-[[butoxy(hydroxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
CID 89390072

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 66555840) is N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is CCOP(=O)(OCC)C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZWBCPEGPEPYRGX-JGIBFQFJSA-N. The full InChI is InChI=1S/C32H44N3O9PS/c1-6-43-45(39,44-7-2)32(26-13-15-27(16-14-26)35(37)38)33-30(21-25-11-9-8-10-12-25)31(36)23-34(22-24(3)4)46(40,41)29-19-17-28(42-5)18-20-29/h8-20,24,30-33,36H,6-7,21-23H2,1-5H3/t30-,31+,32?/m0/s1.
What are the key properties of N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 677.76 g/mol, XLogP of 5.78, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[[diethoxyphosphoryl-(4-nitrophenyl)methyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 66555840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).