(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C29H32Cl2N4O6S — CID 125096478

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32Cl2N4O6S/c1-4-20(3)32-29(37)27(5-2)33(18-21-14-15-25(30)26(31)16-21)28(36)19-34(22-10-9-11-23(17-22)35(38)39)42(40,41)24-12-7-6-8-13-24/h6-17,20,27H,4-5,18-19H2,1-3H3,(H,32,37)/t20-,27-/m0/s1
InChIKeyQROSBIBSBMHPKR-DCFHFQCYSA-N
MW635.57 g/mol
LogP5.82
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125096478) has the molecular formula C29H32Cl2N4O6S and a molecular weight of 635.57 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125096478
Molecular FormulaC29H32Cl2N4O6S
Molecular Weight635.57 g/mol
Exact Mass634.14
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32Cl2N4O6S/c1-4-20(3)32-29(37)27(5-2)33(18-21-14-15-25(30)26(31)16-21)28(36)19-34(22-10-9-11-23(17-22)35(38)39)42(40,41)24-12-7-6-8-13-24/h6-17,20,27H,4-5,18-19H2,1-3H3,(H,32,37)/t20-,27-/m0/s1
InChIKeyQROSBIBSBMHPKR-DCFHFQCYSA-N
XLogP5.82
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 55.82
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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585373
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668890
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide
CID 133226800
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125105462
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125071069
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754683
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100729835
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100727067
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101669
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755854
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125098394
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125111831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125096478) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is QROSBIBSBMHPKR-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O6S/c1-4-20(3)32-29(37)27(5-2)33(18-21-14-15-25(30)26(31)16-21)28(36)19-34(22-10-9-11-23(17-22)35(38)39)42(40,41)24-12-7-6-8-13-24/h6-17,20,27H,4-5,18-19H2,1-3H3,(H,32,37)/t20-,27-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 635.57 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125096478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).