methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

C31H39N5O5 — CID 175143002

About methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (PubChem CID 175143002) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
• PubChem CID: 175143002
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C31H39N5O5/c1-21(2)18-22-10-8-11-23-19-24(32-28(22)23)20-36-17-9-13-26(30(36)39)33-29(38)25(34-31(40)41-3)12-4-5-14-27(37)35-15-6-7-16-35/h5,8-11,13-14,17,19,21,25,32H,4,6-7,12,15-16,18,20H2,1-3H3,(H,33,38)(H,34,40)/b14-5+
• InChIKey: IQPSNDUOTBOAOO-LHHJGKSTSA-N
• XLogP: 4.20
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (CID 175143002) is methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The InChIKey is IQPSNDUOTBOAOO-LHHJGKSTSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-21(2)18-22-10-8-11-23-19-24(32-28(22)23)20-36-17-9-13-26(30(36)39)33-29(38)25(34-31(40)41-3)12-4-5-14-27(37)35-15-6-7-16-35/h5,8-11,13-14,17,19,21,25,32H,4,6-7,12,15-16,18,20H2,1-3H3,(H,33,38)(H,34,40)/b14-5+.

What are the key properties of methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is sourced from PubChem (CID 175143002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).