(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H34Cl2N4O6S — CID 125111906

IUPAC(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C30H34Cl2N4O6S/c1-20(2)17-33-30(38)28(15-22-8-6-5-7-9-22)34(18-23-11-13-25(31)26(32)14-23)29(37)19-35(43(4,41)42)27-16-24(36(39)40)12-10-21(27)3/h5-14,16,20,28H,15,17-19H2,1-4H3,(H,33,38)/t28-/m1/s1
InChIKeyXSKQHCRNZHPZAX-MUUNZHRXSA-N
MW649.60 g/mol
LogP5.39
Rot. Bonds13

About (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125111906) has the molecular formula C30H34Cl2N4O6S and a molecular weight of 649.60 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125111906
Molecular FormulaC30H34Cl2N4O6S
Molecular Weight649.60 g/mol
Exact Mass648.16
IUPAC Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C30H34Cl2N4O6S/c1-20(2)17-33-30(38)28(15-22-8-6-5-7-9-22)34(18-23-11-13-25(31)26(32)14-23)29(37)19-35(43(4,41)42)27-16-24(36(39)40)12-10-21(27)3/h5-14,16,20,28H,15,17-19H2,1-4H3,(H,33,38)/t28-/m1/s1
InChIKeyXSKQHCRNZHPZAX-MUUNZHRXSA-N
XLogP5.39
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174478
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172779
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174080
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 125087410
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173977
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125104040
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174183
2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639413
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100625750
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133258543
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 125103875
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 132747774

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125111906) is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is XSKQHCRNZHPZAX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34Cl2N4O6S/c1-20(2)17-33-30(38)28(15-22-8-6-5-7-9-22)34(18-23-11-13-25(31)26(32)14-23)29(37)19-35(43(4,41)42)27-16-24(36(39)40)12-10-21(27)3/h5-14,16,20,28H,15,17-19H2,1-4H3,(H,33,38)/t28-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 649.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125111906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).