[(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone

C31H26N14O2 — CID 53240638

IUPAC[(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone
SMILESC=C1C[C@@H](c2nc3ccc(C#Cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)c6nn[nH]n6)[nH]5)cc4)cc3[nH]2)N(C(=O)c2nn[nH]n2)C1
InChIInChI=1S/C31H26N14O2/c1-17-13-25(45(16-17)31(47)29-38-42-43-39-29)27-33-21-11-8-19(14-22(21)34-27)5-4-18-6-9-20(10-7-18)23-15-32-26(35-23)24-3-2-12-44(24)30(46)28-36-40-41-37-28/h6-11,14-15,24-25H,1-3,12-13,16H2,(H,32,35)(H,33,34)(H,36,37,40,41)(H,38,39,42,43)/t24-,25-/m0/s1
InChIKeyPNTQFDADJFLTBJ-DQEYMECFSA-N
MW626.65 g/mol
LogP2.50
Rot. Bonds5

About [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone

[(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone (PubChem CID 53240638) has the molecular formula C31H26N14O2 and a molecular weight of 626.65 g/mol. Its IUPAC name is [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone
PubChem CID53240638
Molecular FormulaC31H26N14O2
Molecular Weight626.65 g/mol
Exact Mass626.24
IUPAC Name[(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone
SMILESC=C1C[C@@H](c2nc3ccc(C#Cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)c6nn[nH]n6)[nH]5)cc4)cc3[nH]2)N(C(=O)c2nn[nH]n2)C1
InChIInChI=1S/C31H26N14O2/c1-17-13-25(45(16-17)31(47)29-38-42-43-39-29)27-33-21-11-8-19(14-22(21)34-27)5-4-18-6-9-20(10-7-18)23-15-32-26(35-23)24-3-2-12-44(24)30(46)28-36-40-41-37-28/h6-11,14-15,24-25H,1-3,12-13,16H2,(H,32,35)(H,33,34)(H,36,37,40,41)(H,38,39,42,43)/t24-,25-/m0/s1
InChIKeyPNTQFDADJFLTBJ-DQEYMECFSA-N
XLogP2.50
TPSA206.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone (CID 53240638) is [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone is C=C1C[C@@H](c2nc3ccc(C#Cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)c6nn[nH]n6)[nH]5)cc4)cc3[nH]2)N(C(=O)c2nn[nH]n2)C1.
What is the InChIKey of [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone?
The InChIKey is PNTQFDADJFLTBJ-DQEYMECFSA-N. The full InChI is InChI=1S/C31H26N14O2/c1-17-13-25(45(16-17)31(47)29-38-42-43-39-29)27-33-21-11-8-19(14-22(21)34-27)5-4-18-6-9-20(10-7-18)23-15-32-26(35-23)24-3-2-12-44(24)30(46)28-36-40-41-37-28/h6-11,14-15,24-25H,1-3,12-13,16H2,(H,32,35)(H,33,34)(H,36,37,40,41)(H,38,39,42,43)/t24-,25-/m0/s1.
What are the key properties of [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone?
[(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone has a molecular weight of 626.65 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[4-[2-[2-[(2S)-4-methylidene-1-(2H-tetrazole-5-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2H-tetrazol-5-yl)methanone is sourced from PubChem (CID 53240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).