[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate

C28H35N5O3 — CID 59544767

About [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate

[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 59544767) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 59544767
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate
• SMILES: CC[C@@H](c1ccc(C(=O)Nc2ccccc2N)cc1)N(CCN(C)C)C(=O)O[C@@H](C)c1cccnc1
• InChI: InChI=1S/C28H35N5O3/c1-5-26(21-12-14-22(15-13-21)27(34)31-25-11-7-6-10-24(25)29)33(18-17-32(3)4)28(35)36-20(2)23-9-8-16-30-19-23/h6-16,19-20,26H,5,17-18,29H2,1-4H3,(H,31,34)/t20-,26-/m0/s1
• InChIKey: LBDQMPMXJCLVRM-FNZWTVRRSA-N
• XLogP: 5.13
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate (CID 59544767) is [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate is CC[C@@H](c1ccc(C(=O)Nc2ccccc2N)cc1)N(CCN(C)C)C(=O)O[C@@H](C)c1cccnc1.

What is the InChIKey of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is LBDQMPMXJCLVRM-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-5-26(21-12-14-22(15-13-21)27(34)31-25-11-7-6-10-24(25)29)33(18-17-32(3)4)28(35)36-20(2)23-9-8-16-30-19-23/h6-16,19-20,26H,5,17-18,29H2,1-4H3,(H,31,34)/t20-,26-/m0/s1.

What are the key properties of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate?

[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 59544767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).