(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide

C44H42N4O8S — CID 162666585

IUPAC(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide
SMILESCc1ccc(CC(=O)N[C@@H](Cc2ccc(OCCOc3cccc4ccccc34)cc2)C(=O)NS(=O)(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C44H42N4O8S/c1-31-14-16-34(17-15-31)29-43(49)46-40(28-33-18-20-36(21-19-33)55-26-27-56-42-13-7-11-35-10-5-6-12-38(35)42)44(50)47-57(53,54)37-22-23-39(41(30-37)48(51)52)45-25-24-32-8-3-2-4-9-32/h2-23,30,40,45H,24-29H2,1H3,(H,46,49)(H,47,50)/t40-/m0/s1
InChIKeyMYTOTGXIVKSRJW-FAIXQHPJSA-N
MW786.91 g/mol
LogP6.94
Rot. Bonds18

About (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide

(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide (PubChem CID 162666585) has the molecular formula C44H42N4O8S and a molecular weight of 786.91 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide
PubChem CID162666585
Molecular FormulaC44H42N4O8S
Molecular Weight786.91 g/mol
Exact Mass786.27
IUPAC Name(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide
SMILESCc1ccc(CC(=O)N[C@@H](Cc2ccc(OCCOc3cccc4ccccc34)cc2)C(=O)NS(=O)(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C44H42N4O8S/c1-31-14-16-34(17-15-31)29-43(49)46-40(28-33-18-20-36(21-19-33)55-26-27-56-42-13-7-11-35-10-5-6-12-38(35)42)44(50)47-57(53,54)37-22-23-39(41(30-37)48(51)52)45-25-24-32-8-3-2-4-9-32/h2-23,30,40,45H,24-29H2,1H3,(H,46,49)(H,47,50)/t40-/m0/s1
InChIKeyMYTOTGXIVKSRJW-FAIXQHPJSA-N
XLogP6.94
TPSA165.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.91
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl] carbamate
CID 175083275
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53235092
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134142985
N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
CID 175075909
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134136602
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
CID 134134421
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
CID 3293837
N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
CID 71452975
2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide (CID 162666585) is (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide is Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCCOc3cccc4ccccc34)cc2)C(=O)NS(=O)(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide?
The InChIKey is MYTOTGXIVKSRJW-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H42N4O8S/c1-31-14-16-34(17-15-31)29-43(49)46-40(28-33-18-20-36(21-19-33)55-26-27-56-42-13-7-11-35-10-5-6-12-38(35)42)44(50)47-57(53,54)37-22-23-39(41(30-37)48(51)52)45-25-24-32-8-3-2-4-9-32/h2-23,30,40,45H,24-29H2,1H3,(H,46,49)(H,47,50)/t40-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide?
(2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide has a molecular weight of 786.91 g/mol, XLogP of 6.94, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methylphenyl)acetyl]amino]-3-[4-(2-naphthalen-1-yloxyethoxy)phenyl]-N-[3-nitro-4-(2-phenylethylamino)phenyl]sulfonylpropanamide is sourced from PubChem (CID 162666585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).