(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid

C20H25N7O5 — CID 163341067

IUPAC(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid
SMILESO=C(CCn1cnc2ccccc21)N[C@H]1C[C@H](C(=O)NCc2ncn[nH]2)C[C@@H]1O.O=CO
InChIInChI=1S/C19H23N7O3.CH2O2/c27-16-8-12(19(29)20-9-17-21-10-23-25-17)7-14(16)24-18(28)5-6-26-11-22-13-3-1-2-4-15(13)26;2-1-3/h1-4,10-12,14,16,27H,5-9H2,(H,20,29)(H,24,28)(H,21,23,25);1H,(H,2,3)/t12-,14-,16-;/m0./s1
InChIKeyFLOPTGCDUFHNIY-SAJNASKISA-N
MW443.46 g/mol
LogP-0.18
Rot. Bonds7

About (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid

(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid (PubChem CID 163341067) has the molecular formula C20H25N7O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid.

Molecular Properties

Compound Name(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid
PubChem CID163341067
Molecular FormulaC20H25N7O5
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid
SMILESO=C(CCn1cnc2ccccc21)N[C@H]1C[C@H](C(=O)NCc2ncn[nH]2)C[C@@H]1O.O=CO
InChIInChI=1S/C19H23N7O3.CH2O2/c27-16-8-12(19(29)20-9-17-21-10-23-25-17)7-14(16)24-18(28)5-6-26-11-22-13-3-1-2-4-15(13)26;2-1-3/h1-4,10-12,14,16,27H,5-9H2,(H,20,29)(H,24,28)(H,21,23,25);1H,(H,2,3)/t12-,14-,16-;/m0./s1
InChIKeyFLOPTGCDUFHNIY-SAJNASKISA-N
XLogP-0.18
TPSA175.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid?
The IUPAC name of (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid (CID 163341067) is (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid.
What is the SMILES notation for (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid?
The canonical SMILES for (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid is O=C(CCn1cnc2ccccc21)N[C@H]1C[C@H](C(=O)NCc2ncn[nH]2)C[C@@H]1O.O=CO.
What is the InChIKey of (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid?
The InChIKey is FLOPTGCDUFHNIY-SAJNASKISA-N. The full InChI is InChI=1S/C19H23N7O3.CH2O2/c27-16-8-12(19(29)20-9-17-21-10-23-25-17)7-14(16)24-18(28)5-6-26-11-22-13-3-1-2-4-15(13)26;2-1-3/h1-4,10-12,14,16,27H,5-9H2,(H,20,29)(H,24,28)(H,21,23,25);1H,(H,2,3)/t12-,14-,16-;/m0./s1.
What are the key properties of (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid?
(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid has a molecular weight of 443.46 g/mol, XLogP of -0.18, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid is sourced from PubChem (CID 163341067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).