(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide

About (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100622630) has the molecular formula C30H32Cl2F3N3O4S and a molecular weight of 658.57 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name	(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID	100622630
Molecular Formula	C30H32Cl2F3N3O4S
Molecular Weight	658.57 g/mol
Exact Mass	657.14
IUPAC Name	(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILES	CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChI	InChI=1S/C30H32Cl2F3N3O4S/c1-3-4-15-36-29(40)27(17-21-9-6-5-7-10-21)37(19-22-11-8-12-24(31)16-22)28(39)20-38(43(2,41)42)26-18-23(30(33,34)35)13-14-25(26)32/h5-14,16,18,27H,3-4,15,17,19-20H2,1-2H3,(H,36,40)/t27-/m1/s1
InChIKey	CYMMVPJEPGWQDX-HHHXNRCGSA-N
XLogP	6.33
TPSA	86.79 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100622630) is (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is CYMMVPJEPGWQDX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O4S/c1-3-4-15-36-29(40)27(17-21-9-6-5-7-10-21)37(19-22-11-8-12-24(31)16-22)28(39)20-38(43(2,41)42)26-18-23(30(33,34)35)13-14-25(26)32/h5-14,16,18,27H,3-4,15,17,19-20H2,1-2H3,(H,36,40)/t27-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 658.57 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100622630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).