methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate

C36H45F4N5O5 — CID 68749616

About methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate

methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate (PubChem CID 68749616) has the molecular formula C36H45F4N5O5 and a molecular weight of 703.78 g/mol. Its IUPAC name is methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate
• PubChem CID: 68749616
• Molecular Formula: C36H45F4N5O5
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.34
• IUPAC Name: methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate
• SMILES: CCC(C)C(CNC(=O)OC)NC(=O)[C@]1(NC(=O)C(NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C36H45F4N5O5/c1-6-20(3)28(19-41-34(49)50-5)43-33(48)35(16-15-27-24(18-35)23-12-10-13-25(31(23)42-27)36(38,39)40)45-32(47)30(21(4)7-2)44-29(46)17-22-11-8-9-14-26(22)37/h8-14,20-21,28,30,42H,6-7,15-19H2,1-5H3,(H,41,49)(H,43,48)(H,44,46)(H,45,47)/t20?,21?,28?,30?,35-/m0/s1
• InChIKey: QZWIUJQNINVUMX-WSCVPDPBSA-N
• XLogP: 5.33
• TPSA: 141.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate?

The IUPAC name of methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate (CID 68749616) is methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate.

What is the SMILES notation for methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate?

The canonical SMILES for methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate is CCC(C)C(CNC(=O)OC)NC(=O)[C@]1(NC(=O)C(NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.

What is the InChIKey of methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate?

The InChIKey is QZWIUJQNINVUMX-WSCVPDPBSA-N. The full InChI is InChI=1S/C36H45F4N5O5/c1-6-20(3)28(19-41-34(49)50-5)43-33(48)35(16-15-27-24(18-35)23-12-10-13-25(31(23)42-27)36(38,39)40)45-32(47)30(21(4)7-2)44-29(46)17-22-11-8-9-14-26(22)37/h8-14,20-21,28,30,42H,6-7,15-19H2,1-5H3,(H,41,49)(H,43,48)(H,44,46)(H,45,47)/t20?,21?,28?,30?,35-/m0/s1.

What are the key properties of methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate?

methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate has a molecular weight of 703.78 g/mol, XLogP of 5.33, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[(3S)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentyl]carbamate is sourced from PubChem (CID 68749616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).