9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C29H33N3O4S2 — CID 89056988

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 89056988) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 89056988
• Molecular Formula: C29H33N3O4S2
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.19
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(C#N)=S1CCCC1
• InChI: InChI=1S/C29H33N3O4S2/c1-19(28(34)32-25(13-14-37-2)27(33)26(17-30)38-15-7-8-16-38)31-29(35)36-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,19,24-25H,7-8,13-16,18H2,1-2H3,(H,31,35)(H,32,34)/t19-,25-/m0/s1
• InChIKey: GRWJPPHWJJSTRZ-DFBJGRDBSA-N
• XLogP: 4.48
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 89056988) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(C#N)=S1CCCC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GRWJPPHWJJSTRZ-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-19(28(34)32-25(13-14-37-2)27(33)26(17-30)38-15-7-8-16-38)31-29(35)36-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,19,24-25H,7-8,13-16,18H2,1-2H3,(H,31,35)(H,32,34)/t19-,25-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 551.73 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 89056988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).