[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate

C34H44N4O6S — CID 22901189

About [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate

[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate (PubChem CID 22901189) has the molecular formula C34H44N4O6S and a molecular weight of 636.82 g/mol. Its IUPAC name is [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
• PubChem CID: 22901189
• Molecular Formula: C34H44N4O6S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.30
• IUPAC Name: [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C34H44N4O6S/c1-22-6-12-28(13-7-22)45(42,43)38-14-4-5-30(38)32(40)35-29(18-23-8-10-27(11-9-23)44-33(41)37(2)3)31(39)36-34-19-24-15-25(20-34)17-26(16-24)21-34/h6-13,24-26,29-30H,4-5,14-21H2,1-3H3,(H,35,40)(H,36,39)/t24?,25?,26?,29-,30-,34?/m0/s1
• InChIKey: OELKWWVRVKYNCH-AVZURTSFSA-N
• XLogP: 4.02
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate (CID 22901189) is [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?

The InChIKey is OELKWWVRVKYNCH-AVZURTSFSA-N. The full InChI is InChI=1S/C34H44N4O6S/c1-22-6-12-28(13-7-22)45(42,43)38-14-4-5-30(38)32(40)35-29(18-23-8-10-27(11-9-23)44-33(41)37(2)3)31(39)36-34-19-24-15-25(20-34)17-26(16-24)21-34/h6-13,24-26,29-30H,4-5,14-21H2,1-3H3,(H,35,40)(H,36,39)/t24?,25?,26?,29-,30-,34?/m0/s1.

What are the key properties of [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?

[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 636.82 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 22901189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).