methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

C27H32N4O5 — CID 159186451

About methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (PubChem CID 159186451) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
• PubChem CID: 159186451
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
• SMILES: CCCc1cccc2c1N=C(Cn1cccc(CC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC)c1=O)C2
• InChI: InChI=1S/C27H32N4O5/c1-3-8-18-9-6-10-19-15-21(29-25(18)19)17-31-14-7-11-20(26(31)34)16-23(32)22(30-27(35)36-2)12-4-5-13-24(28)33/h5-7,9-11,13-14,22H,3-4,8,12,15-17H2,1-2H3,(H2,28,33)(H,30,35)/b13-5+/t22-/m0/s1
• InChIKey: KNNXRBGZDJIQMB-FXFWDFQOSA-N
• XLogP: 2.79
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (CID 159186451) is methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is CCCc1cccc2c1N=C(Cn1cccc(CC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC)c1=O)C2.

What is the InChIKey of methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The InChIKey is KNNXRBGZDJIQMB-FXFWDFQOSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-3-8-18-9-6-10-19-15-21(29-25(18)19)17-31-14-7-11-20(26(31)34)16-23(32)22(30-27(35)36-2)12-4-5-13-24(28)33/h5-7,9-11,13-14,22H,3-4,8,12,15-17H2,1-2H3,(H2,28,33)(H,30,35)/b13-5+/t22-/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-amino-2,8-dioxo-1-[2-oxo-1-[(7-propyl-3H-indol-2-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is sourced from PubChem (CID 159186451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).