[1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

C45H47N5O4 — CID 69061603

About [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

[1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (PubChem CID 69061603) has the molecular formula C45H47N5O4 and a molecular weight of 721.90 g/mol. Its IUPAC name is [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• PubChem CID: 69061603
• Molecular Formula: C45H47N5O4
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.36
• IUPAC Name: [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• SMILES: O=C(CNC1CC1)Nc1cccc(C(=O)CNCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C45H47N5O4/c51-43(35-16-11-17-37(30-35)48-44(52)32-47-36-22-23-36)31-46-26-29-49-27-24-38(25-28-49)54-45(53)50(41-20-9-7-18-39(41)33-12-3-1-4-13-33)42-21-10-8-19-40(42)34-14-5-2-6-15-34/h1-21,30,36,38,46-47H,22-29,31-32H2,(H,48,52)
• InChIKey: YVMBRFRGRKHUGW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (CID 69061603) is [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is O=C(CNC1CC1)Nc1cccc(C(=O)CNCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)CC2)c1.

What is the InChIKey of [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The InChIKey is YVMBRFRGRKHUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O4/c51-43(35-16-11-17-37(30-35)48-44(52)32-47-36-22-23-36)31-46-26-29-49-27-24-38(25-28-49)54-45(53)50(41-20-9-7-18-39(41)33-12-3-1-4-13-33)42-21-10-8-19-40(42)34-14-5-2-6-15-34/h1-21,30,36,38,46-47H,22-29,31-32H2,(H,48,52).

What are the key properties of [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

[1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate has a molecular weight of 721.90 g/mol, XLogP of 7.92, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[3-[[2-(cyclopropylamino)acetyl]amino]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is sourced from PubChem (CID 69061603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).