(3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

C20H27N5O — CID 129264687

IUPAC(3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(C2=CCNC2)c(C)c1)c1nn[nH]n1
InChIInChI=1S/C20H27N5O/c1-12(2)19(14(4)26)18(20-22-24-25-23-20)10-15-5-6-17(13(3)9-15)16-7-8-21-11-16/h5-7,9,12,18-19,21,26H,4,8,10-11H2,1-3H3,(H,22,23,24,25)/t18-,19+/m0/s1
InChIKeyQNHWMEFJBSIRBD-RBUKOAKNSA-N
MW353.47 g/mol
LogP3.16
Rot. Bonds7

About (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

(3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (PubChem CID 129264687) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.

Molecular Properties

Compound Name(3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
PubChem CID129264687
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(C2=CCNC2)c(C)c1)c1nn[nH]n1
InChIInChI=1S/C20H27N5O/c1-12(2)19(14(4)26)18(20-22-24-25-23-20)10-15-5-6-17(13(3)9-15)16-7-8-21-11-16/h5-7,9,12,18-19,21,26H,4,8,10-11H2,1-3H3,(H,22,23,24,25)/t18-,19+/m0/s1
InChIKeyQNHWMEFJBSIRBD-RBUKOAKNSA-N
XLogP3.16
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The IUPAC name of (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (CID 129264687) is (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.
What is the SMILES notation for (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The canonical SMILES for (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is C=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(C2=CCNC2)c(C)c1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The InChIKey is QNHWMEFJBSIRBD-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27N5O/c1-12(2)19(14(4)26)18(20-22-24-25-23-20)10-15-5-6-17(13(3)9-15)16-7-8-21-11-16/h5-7,9,12,18-19,21,26H,4,8,10-11H2,1-3H3,(H,22,23,24,25)/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
(3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol has a molecular weight of 353.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-methylphenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is sourced from PubChem (CID 129264687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).