benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate

C26H31N3O3 — CID 126008458

About benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 126008458) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 126008458
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-18-9-5-7-13-22(18)28-25(30)24(15-20-16-27-23-14-8-6-12-21(20)23)29-26(31)32-17-19-10-3-2-4-11-19/h2-4,6,8,10-12,14,16,18,22,24,27H,5,7,9,13,15,17H2,1H3,(H,28,30)(H,29,31)/t18-,22-,24+/m1/s1
• InChIKey: LCKIRZQDSOAUIG-XANCMCCPSA-N
• XLogP: 4.70
• TPSA: 83.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate (CID 126008458) is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LCKIRZQDSOAUIG-XANCMCCPSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18-9-5-7-13-22(18)28-25(30)24(15-20-16-27-23-14-8-6-12-21(20)23)29-26(31)32-17-19-10-3-2-4-11-19/h2-4,6,8,10-12,14,16,18,22,24,27H,5,7,9,13,15,17H2,1H3,(H,28,30)(H,29,31)/t18-,22-,24+/m1/s1.

What are the key properties of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126008458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).