(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide

C26H26ClN9O4 — CID 118107738

About (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 118107738) has the molecular formula C26H26ClN9O4 and a molecular weight of 564.01 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 118107738
• Molecular Formula: C26H26ClN9O4
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.18
• IUPAC Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C26H26ClN9O4/c27-17-2-5-22(36-15-28-32-33-36)16(11-17)1-6-24(37)35-14-19(34-7-9-40-10-8-34)13-23(35)25(38)29-18-3-4-20-21(12-18)31-26(39)30-20/h1-6,11-12,15,19,23H,7-10,13-14H2,(H,29,38)(H2,30,31,39)/b6-1+/t19-,23-/m0/s1
• InChIKey: QBBIDROAILJOOG-GWWGAPEBSA-N
• XLogP: 1.44
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide (CID 118107738) is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is QBBIDROAILJOOG-GWWGAPEBSA-N. The full InChI is InChI=1S/C26H26ClN9O4/c27-17-2-5-22(36-15-28-32-33-36)16(11-17)1-6-24(37)35-14-19(34-7-9-40-10-8-34)13-23(35)25(38)29-18-3-4-20-21(12-18)31-26(39)30-20/h1-6,11-12,15,19,23H,7-10,13-14H2,(H,29,38)(H2,30,31,39)/b6-1+/t19-,23-/m0/s1.

What are the key properties of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118107738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).