(5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

C42H58N10O4 — CID 56665984

IUPAC(5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/2C21H29N5O2/c2*27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h2*3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25)/b2*13-11+/t18-,19+;18-,19-/m00/s1
InChIKeyZOIDOZKRMVVNCW-FKJJNYDTSA-N
MW766.99 g/mol
LogP4.91
Rot. Bonds22

About (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

(5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (PubChem CID 56665984) has the molecular formula C42H58N10O4 and a molecular weight of 766.99 g/mol. Its IUPAC name is (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
PubChem CID56665984
Molecular FormulaC42H58N10O4
Molecular Weight766.99 g/mol
Exact Mass766.46
IUPAC Name(5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/2C21H29N5O2/c2*27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h2*3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25)/b2*13-11+/t18-,19+;18-,19-/m00/s1
InChIKeyZOIDOZKRMVVNCW-FKJJNYDTSA-N
XLogP4.91
TPSA190.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.99
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (CID 56665984) is (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nn[nH]n1.
What is the InChIKey of (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The InChIKey is ZOIDOZKRMVVNCW-FKJJNYDTSA-N. The full InChI is InChI=1S/2C21H29N5O2/c2*27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h2*3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25)/b2*13-11+/t18-,19+;18-,19-/m00/s1.
What are the key properties of (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
(5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one has a molecular weight of 766.99 g/mol, XLogP of 4.91, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one;(5R)-5-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is sourced from PubChem (CID 56665984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).