N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

C28H41N3O5S — CID 100622232

About N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 100622232) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
• PubChem CID: 100622232
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O5S/c1-8-22(4)29-28(33)23(5)30(19-24-11-13-26(36-6)14-12-24)27(32)10-9-15-31(37(7,34)35)25-17-20(2)16-21(3)18-25/h11-14,16-18,22-23H,8-10,15,19H2,1-7H3,(H,29,33)/t22-,23-/m1/s1
• InChIKey: CMYOAPLZMRXOKZ-DHIUTWEWSA-N
• XLogP: 4.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (CID 100622232) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

The InChIKey is CMYOAPLZMRXOKZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-8-22(4)29-28(33)23(5)30(19-24-11-13-26(36-6)14-12-24)27(32)10-9-15-31(37(7,34)35)25-17-20(2)16-21(3)18-25/h11-14,16-18,22-23H,8-10,15,19H2,1-7H3,(H,29,33)/t22-,23-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 100622232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).