[1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate

C45H47N5O4 — CID 140544550

About [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate

[1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate (PubChem CID 140544550) has the molecular formula C45H47N5O4 and a molecular weight of 721.90 g/mol. Its IUPAC name is [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
• PubChem CID: 140544550
• Molecular Formula: C45H47N5O4
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.36
• IUPAC Name: [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
• SMILES: O=C(CNCC1CC1)Nc1cccc(C(=O)NCCN2CCC(OC(=O)Nc3cccc(-c4ccccc4)c3-c3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C45H47N5O4/c51-42(31-46-30-32-21-22-32)48-36-16-9-15-35(29-36)44(52)47-25-28-50-26-23-37(24-27-50)54-45(53)49-41-20-10-19-39(34-13-5-2-6-14-34)43(41)40-18-8-7-17-38(40)33-11-3-1-4-12-33/h1-20,29,32,37,46H,21-28,30-31H2,(H,47,52)(H,48,51)(H,49,53)
• InChIKey: SDTSQJSJPPJHHW-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate (CID 140544550) is [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate.

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

The canonical SMILES for [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate is O=C(CNCC1CC1)Nc1cccc(C(=O)NCCN2CCC(OC(=O)Nc3cccc(-c4ccccc4)c3-c3ccccc3-c3ccccc3)CC2)c1.

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

The InChIKey is SDTSQJSJPPJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O4/c51-42(31-46-30-32-21-22-32)48-36-16-9-15-35(29-36)44(52)47-25-28-50-26-23-37(24-27-50)54-45(53)49-41-20-10-19-39(34-13-5-2-6-14-34)43(41)40-18-8-7-17-38(40)33-11-3-1-4-12-33/h1-20,29,32,37,46H,21-28,30-31H2,(H,47,52)(H,48,51)(H,49,53).

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

[1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate has a molecular weight of 721.90 g/mol, XLogP of 8.07, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate is sourced from PubChem (CID 140544550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).