(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C29H33ClN4O6S — CID 125085153

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClN4O6S/c1-4-21(3)31-29(36)27(5-2)32(19-22-11-13-23(30)14-12-22)28(35)20-33(24-15-17-25(18-16-24)34(37)38)41(39,40)26-9-7-6-8-10-26/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,31,36)/t21-,27+/m1/s1
InChIKeyIRCHCNISCOXUMY-ZBLYBZFDSA-N
MW601.13 g/mol
LogP5.17
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125085153) has the molecular formula C29H33ClN4O6S and a molecular weight of 601.13 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125085153
Molecular FormulaC29H33ClN4O6S
Molecular Weight601.13 g/mol
Exact Mass600.18
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClN4O6S/c1-4-21(3)31-29(36)27(5-2)32(19-22-11-13-23(30)14-12-22)28(35)20-33(24-15-17-25(18-16-24)34(37)38)41(39,40)26-9-7-6-8-10-26/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,31,36)/t21-,27+/m1/s1
InChIKeyIRCHCNISCOXUMY-ZBLYBZFDSA-N
XLogP5.17
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.13
LogP ≤ 55.17
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)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678850
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100709790
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100702989
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125083315
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132743285
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132739220
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101695
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100705783
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711971
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754683
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641574
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 125076474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 125085153) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is IRCHCNISCOXUMY-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H33ClN4O6S/c1-4-21(3)31-29(36)27(5-2)32(19-22-11-13-23(30)14-12-22)28(35)20-33(24-15-17-25(18-16-24)34(37)38)41(39,40)26-9-7-6-8-10-26/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,31,36)/t21-,27+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 601.13 g/mol, XLogP of 5.17, 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)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125085153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).