N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide

C30H35N3O4S — CID 23647278

About N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide

N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide (PubChem CID 23647278) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide
• PubChem CID: 23647278
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide
• SMILES: C=C(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C30H35N3O4S/c1-21(23-12-8-5-9-13-23)24-17-25(19-27(18-24)33(2)38(3,36)37)30(35)32-28(16-22-10-6-4-7-11-22)29(34)20-31-26-14-15-26/h4-13,17-19,26,28-29,31,34H,1,14-16,20H2,2-3H3,(H,32,35)/t28-,29+/m0/s1
• InChIKey: SWKGNUNVEFSXTN-URLMMPGGSA-N
• XLogP: 3.60
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide?

The IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide (CID 23647278) is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide?

The canonical SMILES for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide is C=C(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide?

The InChIKey is SWKGNUNVEFSXTN-URLMMPGGSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-21(23-12-8-5-9-13-23)24-17-25(19-27(18-24)33(2)38(3,36)37)30(35)32-28(16-22-10-6-4-7-11-22)29(34)20-31-26-14-15-26/h4-13,17-19,26,28-29,31,34H,1,14-16,20H2,2-3H3,(H,32,35)/t28-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide?

N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide has a molecular weight of 533.69 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide is sourced from PubChem (CID 23647278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).