benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

C30H34N2O5S — CID 3247278

About benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247278) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
• PubChem CID: 3247278
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
• SMILES: C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H34N2O5S/c1-21(28(33)31-19-22-14-16-25(17-15-22)38(3,35)36)26-18-30(26,2)27(24-12-8-5-9-13-24)32-29(34)37-20-23-10-6-4-7-11-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,31,33)(H,32,34)/t21-,26-,27-,30+/m1/s1
• InChIKey: ZPHKIJHPMZCGOP-XFWJURFQSA-N
• XLogP: 5.04
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?

The IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 3247278) is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?

The canonical SMILES for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?

The InChIKey is ZPHKIJHPMZCGOP-XFWJURFQSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-21(28(33)31-19-22-14-16-25(17-15-22)38(3,35)36)26-18-30(26,2)27(24-12-8-5-9-13-24)32-29(34)37-20-23-10-6-4-7-11-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,31,33)(H,32,34)/t21-,26-,27-,30+/m1/s1.

What are the key properties of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 534.68 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).