prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate

C29H31Cl2N5O5 — CID 70038511

About prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate

prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate (PubChem CID 70038511) has the molecular formula C29H31Cl2N5O5 and a molecular weight of 600.50 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate
• PubChem CID: 70038511
• Molecular Formula: C29H31Cl2N5O5
• Molecular Weight: 600.50 g/mol
• Exact Mass: 599.17
• IUPAC Name: prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate
• SMILES: C=CCOC(=O)NCC(Cc1ccccc1)Nc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2OCC=C)c1=O
• InChI: InChI=1S/C29H31Cl2N5O5/c1-3-12-40-24-11-10-22(30)15-21(24)16-32-26(37)19-36-25(31)18-33-27(28(36)38)35-23(14-20-8-6-5-7-9-20)17-34-29(39)41-13-4-2/h3-11,15,18,23H,1-2,12-14,16-17,19H2,(H,32,37)(H,33,35)(H,34,39)
• InChIKey: GZXWVLDCSOPXIV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate?

The IUPAC name of prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate (CID 70038511) is prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate?

The canonical SMILES for prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate is C=CCOC(=O)NCC(Cc1ccccc1)Nc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2OCC=C)c1=O.

What is the InChIKey of prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate?

The InChIKey is GZXWVLDCSOPXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5/c1-3-12-40-24-11-10-22(30)15-21(24)16-32-26(37)19-36-25(31)18-33-27(28(36)38)35-23(14-20-8-6-5-7-9-20)17-34-29(39)41-13-4-2/h3-11,15,18,23H,1-2,12-14,16-17,19H2,(H,32,37)(H,33,35)(H,34,39).

What are the key properties of prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate?

prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate has a molecular weight of 600.50 g/mol, XLogP of 4.37, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 70038511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).