(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide

C30H39Cl2N3O6S — CID 100581682

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide (PubChem CID 100581682) has the molecular formula C30H39Cl2N3O6S and a molecular weight of 640.63 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
• PubChem CID: 100581682
• Molecular Formula: C30H39Cl2N3O6S
• Molecular Weight: 640.63 g/mol
• Exact Mass: 639.19
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C30H39Cl2N3O6S/c1-3-26(30(37)33-22-8-5-4-6-9-22)34(20-21-11-13-24(31)25(32)18-21)29(36)10-7-15-35(42(2,38)39)23-12-14-27-28(19-23)41-17-16-40-27/h11-14,18-19,22,26H,3-10,15-17,20H2,1-2H3,(H,33,37)/t26-/m0/s1
• InChIKey: NMGYKOOWLKJBFZ-SANMLTNESA-N
• XLogP: 5.57
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide (CID 100581682) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide?

The InChIKey is NMGYKOOWLKJBFZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H39Cl2N3O6S/c1-3-26(30(37)33-22-8-5-4-6-9-22)34(20-21-11-13-24(31)25(32)18-21)29(36)10-7-15-35(42(2,38)39)23-12-14-27-28(19-23)41-17-16-40-27/h11-14,18-19,22,26H,3-10,15-17,20H2,1-2H3,(H,33,37)/t26-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide has a molecular weight of 640.63 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 100581682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).