(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

About (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100638675) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name	(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
PubChem CID	100638675
Molecular Formula	C32H38ClN3O6S
Molecular Weight	628.19 g/mol
Exact Mass	627.22
IUPAC Name	(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
SMILES	CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChI	InChI=1S/C32H38ClN3O6S/c1-3-5-17-34-32(38)28(20-24-9-7-6-8-10-24)35(22-25-11-13-26(33)14-12-25)31(37)23-36(43(39,40)4-2)27-15-16-29-30(21-27)42-19-18-41-29/h6-16,21,28H,3-5,17-20,22-23H2,1-2H3,(H,34,38)/t28-/m0/s1
InChIKey	DKABEVMYSQFDBJ-NDEPHWFRSA-N
XLogP	4.82
TPSA	105.25 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.19
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 100638675) is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

What is the InChIKey of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is DKABEVMYSQFDBJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-3-5-17-34-32(38)28(20-24-9-7-6-8-10-24)35(22-25-11-13-26(33)14-12-25)31(37)23-36(43(39,40)4-2)27-15-16-29-30(21-27)42-19-18-41-29/h6-16,21,28H,3-5,17-20,22-23H2,1-2H3,(H,34,38)/t28-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 628.19 g/mol, XLogP of 4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100638675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).