[(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

C34H39N5O5 — CID 59925018

About [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

[(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 59925018) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• PubChem CID: 59925018
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H](CN(CC3CC3)C(C)C)c3ccccc3)c2)ccc1-c1cnco1
• InChI: InChI=1S/C34H39N5O5/c1-23(2)39(20-24-12-13-24)21-32(26-9-5-4-6-10-26)44-34(41)36-18-25-8-7-11-27(16-25)37-33(40)38-28-14-15-29(30(17-28)42-3)31-19-35-22-43-31/h4-11,14-17,19,22-24,32H,12-13,18,20-21H2,1-3H3,(H,36,41)(H2,37,38,40)/t32-/m1/s1
• InChIKey: VHTLETSYKLVOIL-JGCGQSQUSA-N
• XLogP: 7.08
• TPSA: 117.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 59925018) is [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

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

The canonical SMILES for [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H](CN(CC3CC3)C(C)C)c3ccccc3)c2)ccc1-c1cnco1.

What is the InChIKey of [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The InChIKey is VHTLETSYKLVOIL-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-23(2)39(20-24-12-13-24)21-32(26-9-5-4-6-10-26)44-34(41)36-18-25-8-7-11-27(16-25)37-33(40)38-28-14-15-29(30(17-28)42-3)31-19-35-22-43-31/h4-11,14-17,19,22-24,32H,12-13,18,20-21H2,1-3H3,(H,36,41)(H2,37,38,40)/t32-/m1/s1.

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

[(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 597.72 g/mol, XLogP of 7.08, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 59925018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).