[1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

C34H40N6O7 — CID 11764771

About [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

[1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 11764771) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 g/mol. Its IUPAC name is [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• PubChem CID: 11764771
• Molecular Formula: C34H40N6O7
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.30
• IUPAC Name: [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(COCc3ccco3)CN(CCC#N)CC(C)C)c2)ccc1-c1cnco1
• InChI: InChI=1S/C34H40N6O7/c1-24(2)19-40(13-6-12-35)20-29(22-44-21-28-9-5-14-45-28)47-34(42)37-17-25-7-4-8-26(15-25)38-33(41)39-27-10-11-30(31(16-27)43-3)32-18-36-23-46-32/h4-5,7-11,14-16,18,23-24,29H,6,13,17,19-22H2,1-3H3,(H,37,42)(H2,38,39,41)
• InChIKey: RFDVEFZYPBTUHY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 164.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The IUPAC name of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 11764771) is [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

What is the SMILES notation for [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The canonical SMILES for [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(COCc3ccco3)CN(CCC#N)CC(C)C)c2)ccc1-c1cnco1.

What is the InChIKey of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The InChIKey is RFDVEFZYPBTUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-24(2)19-40(13-6-12-35)20-29(22-44-21-28-9-5-14-45-28)47-34(42)37-17-25-7-4-8-26(15-25)38-33(41)39-27-10-11-30(31(16-27)43-3)32-18-36-23-46-32/h4-5,7-11,14-16,18,23-24,29H,6,13,17,19-22H2,1-3H3,(H,37,42)(H2,38,39,41).

What are the key properties of [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

[1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 644.73 g/mol, XLogP of 6.27, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 11764771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).