(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide

C23H30N4O7S — CID 100519729

IUPAC(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C23H30N4O7S/c1-5-12-24-23(29)17(2)25(15-18-8-6-11-21(13-18)34-3)22(28)16-26(35(4,32)33)19-9-7-10-20(14-19)27(30)31/h6-11,13-14,17H,5,12,15-16H2,1-4H3,(H,24,29)/t17-/m0/s1
InChIKeyYZFMRIOMDFFBOZ-KRWDZBQOSA-N
MW506.58 g/mol
LogP2.31
Rot. Bonds12

About (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100519729) has the molecular formula C23H30N4O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide
PubChem CID100519729
Molecular FormulaC23H30N4O7S
Molecular Weight506.58 g/mol
Exact Mass506.18
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C23H30N4O7S/c1-5-12-24-23(29)17(2)25(15-18-8-6-11-21(13-18)34-3)22(28)16-26(35(4,32)33)19-9-7-10-20(14-19)27(30)31/h6-11,13-14,17H,5,12,15-16H2,1-4H3,(H,24,29)/t17-/m0/s1
InChIKeyYZFMRIOMDFFBOZ-KRWDZBQOSA-N
XLogP2.31
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100518580
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132746261
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678328
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125067480
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100619047
(2S)-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100518996
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518905
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524325
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605511
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100519259
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide (CID 100519729) is (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is YZFMRIOMDFFBOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N4O7S/c1-5-12-24-23(29)17(2)25(15-18-8-6-11-21(13-18)34-3)22(28)16-26(35(4,32)33)19-9-7-10-20(14-19)27(30)31/h6-11,13-14,17H,5,12,15-16H2,1-4H3,(H,24,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 506.58 g/mol, XLogP of 2.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100519729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).