[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate

C28H35F2N5O6 — CID 156632550

About [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate

[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate (PubChem CID 156632550) has the molecular formula C28H35F2N5O6 and a molecular weight of 575.61 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• PubChem CID: 156632550
• Molecular Formula: C28H35F2N5O6
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.26
• IUPAC Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C=O)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
• InChI: InChI=1S/C28H35F2N5O6/c1-16(41-28(40)31-2)25(37)32-23(17-7-5-4-6-8-17)26(38)34-9-11-35(12-10-34)27(39)24-19(15-36)18-13-20(29)21(30)14-22(18)33(24)3/h13-17,23H,4-12H2,1-3H3,(H,31,40)(H,32,37)/t16-,23-/m0/s1
• InChIKey: PDNWQBOKIHDNEP-HJPURHCSSA-N
• XLogP: 2.36
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The IUPAC name of [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate (CID 156632550) is [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

What is the SMILES notation for [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The canonical SMILES for [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate is CNC(=O)O[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C=O)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1.

What is the InChIKey of [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The InChIKey is PDNWQBOKIHDNEP-HJPURHCSSA-N. The full InChI is InChI=1S/C28H35F2N5O6/c1-16(41-28(40)31-2)25(37)32-23(17-7-5-4-6-8-17)26(38)34-9-11-35(12-10-34)27(39)24-19(15-36)18-13-20(29)21(30)14-22(18)33(24)3/h13-17,23H,4-12H2,1-3H3,(H,31,40)(H,32,37)/t16-,23-/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate has a molecular weight of 575.61 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-cyclohexyl-2-[4-(5,6-difluoro-3-formyl-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 156632550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).