(E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C31H35ClN6O6 — CID 162140809

About (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 162140809) has the molecular formula C31H35ClN6O6 and a molecular weight of 623.11 g/mol. Its IUPAC name is (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 162140809
• Molecular Formula: C31H35ClN6O6
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.23
• IUPAC Name: (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CCOCCOC1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1
• InChI: InChI=1S/C31H35ClN6O6/c1-3-43-14-15-44-26-12-13-37(19-26)31(42)18-27(29(40)16-22-4-6-23(7-5-22)21(2)39)34-30(41)11-8-24-17-25(32)9-10-28(24)38-20-33-35-36-38/h4-11,17,20,26-27H,3,12-16,18-19H2,1-2H3,(H,34,41)/b11-8+/t26?,27-/m0/s1
• InChIKey: PWNHVSDRKACYDI-IMLLDKLASA-N
• XLogP: 2.87
• TPSA: 145.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 162140809) is (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CCOCCOC1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1.

What is the InChIKey of (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is PWNHVSDRKACYDI-IMLLDKLASA-N. The full InChI is InChI=1S/C31H35ClN6O6/c1-3-43-14-15-44-26-12-13-37(19-26)31(42)18-27(29(40)16-22-4-6-23(7-5-22)21(2)39)34-30(41)11-8-24-17-25(32)9-10-28(24)38-20-33-35-36-38/h4-11,17,20,26-27H,3,12-16,18-19H2,1-2H3,(H,34,41)/b11-8+/t26?,27-/m0/s1.

What are the key properties of (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 623.11 g/mol, XLogP of 2.87, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3S)-5-(4-acetylphenyl)-1-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162140809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).