(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide

C23H29ClN4O6S — CID 125112681

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C23H29ClN4O6S/c1-5-16(2)25-23(30)17(3)26(14-18-8-6-9-19(24)12-18)22(29)15-27(35(4,33)34)20-10-7-11-21(13-20)28(31)32/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,30)/t16-,17+/m1/s1
InChIKeyZICKOCPNHGDSAP-SJORKVTESA-N
MW525.03 g/mol
LogP3.35
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (PubChem CID 125112681) has the molecular formula C23H29ClN4O6S and a molecular weight of 525.03 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
PubChem CID125112681
Molecular FormulaC23H29ClN4O6S
Molecular Weight525.03 g/mol
Exact Mass524.15
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C23H29ClN4O6S/c1-5-16(2)25-23(30)17(3)26(14-18-8-6-9-19(24)12-18)22(29)15-27(35(4,33)34)20-10-7-11-21(13-20)28(31)32/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,30)/t16-,17+/m1/s1
InChIKeyZICKOCPNHGDSAP-SJORKVTESA-N
XLogP3.35
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 53.35
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)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100536162
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112168
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 132740774
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226581
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125107941
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 133225691
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 125079998
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 125079997
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602912
N-butan-2-yl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225701
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585373
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132742539

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (CID 125112681) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The InChIKey is ZICKOCPNHGDSAP-SJORKVTESA-N. The full InChI is InChI=1S/C23H29ClN4O6S/c1-5-16(2)25-23(30)17(3)26(14-18-8-6-9-19(24)12-18)22(29)15-27(35(4,33)34)20-10-7-11-21(13-20)28(31)32/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,30)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide has a molecular weight of 525.03 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125112681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).