[(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

C29H37N3O4 — CID 23900136

About [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

[(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 23900136) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 23900136
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C29H37N3O4/c1-20-10-6-9-15-26(20)36-28(35)32-29(2,17-22-18-30-25-14-8-7-13-24(22)25)27(34)31-23(19-33)16-21-11-4-3-5-12-21/h3-5,7-8,11-14,18,20,23,26,30,33H,6,9-10,15-17,19H2,1-2H3,(H,31,34)(H,32,35)/t20-,23-,26-,29-/m1/s1
• InChIKey: XFAWSTHURRVWFP-DVTDBFMDSA-N
• XLogP: 4.49
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate (CID 23900136) is [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate is C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1.

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

The InChIKey is XFAWSTHURRVWFP-DVTDBFMDSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-20-10-6-9-15-26(20)36-28(35)32-29(2,17-22-18-30-25-14-8-7-13-24(22)25)27(34)31-23(19-33)16-21-11-4-3-5-12-21/h3-5,7-8,11-14,18,20,23,26,30,33H,6,9-10,15-17,19H2,1-2H3,(H,31,34)(H,32,35)/t20-,23-,26-,29-/m1/s1.

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

[(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 491.63 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23900136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).