[1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate

C30H43N5O5 — CID 18343055

About [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate

[1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate (PubChem CID 18343055) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate
• PubChem CID: 18343055
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate
• SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(COC(C)C)CN(CCC#N)CC(C)C)c2)ccc1C
• InChI: InChI=1S/C30H43N5O5/c1-21(2)18-35(14-8-13-31)19-27(20-39-22(3)4)40-30(37)32-17-24-9-7-10-25(15-24)33-29(36)34-26-12-11-23(5)28(16-26)38-6/h7,9-12,15-16,21-22,27H,8,14,17-20H2,1-6H3,(H,32,37)(H2,33,34,36)
• InChIKey: RBLIIMDOBLUUCA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 124.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate?

The IUPAC name of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate (CID 18343055) is [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate.

What is the SMILES notation for [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate?

The canonical SMILES for [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate is COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(COC(C)C)CN(CCC#N)CC(C)C)c2)ccc1C.

What is the InChIKey of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate?

The InChIKey is RBLIIMDOBLUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-21(2)18-35(14-8-13-31)19-27(20-39-22(3)4)40-30(37)32-17-24-9-7-10-25(15-24)33-29(36)34-26-12-11-23(5)28(16-26)38-6/h7,9-12,15-16,21-22,27H,8,14,17-20H2,1-6H3,(H,32,37)(H2,33,34,36).

What are the key properties of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate?

[1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 553.70 g/mol, XLogP of 5.54, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 18343055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).