trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol

C22H31N5O4 — CID 59909503

IUPACtrans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol
SMILESONC1C[C@H](O)C(C/C=C\CCCc2nn[nH]n2)[C@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C22H31N5O4/c28-16(15-31-17-8-4-3-5-9-17)12-13-18-19(21(29)14-20(18)25-30)10-6-1-2-7-11-22-23-26-27-24-22/h1,3-6,8-9,12-13,16,18-21,25,28-30H,2,7,10-11,14-15H2,(H,23,24,26,27)/b6-1-,13-12+/t16?,18-,19?,20?,21+/m1/s1
InChIKeyHNLBVCKQVITOAR-UFHLPKOLSA-N
MW429.52 g/mol
LogP1.81
Rot. Bonds12

About trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol

trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol (PubChem CID 59909503) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol
PubChem CID59909503
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nametrans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol
SMILESONC1C[C@H](O)C(C/C=C\CCCc2nn[nH]n2)[C@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C22H31N5O4/c28-16(15-31-17-8-4-3-5-9-17)12-13-18-19(21(29)14-20(18)25-30)10-6-1-2-7-11-22-23-26-27-24-22/h1,3-6,8-9,12-13,16,18-21,25,28-30H,2,7,10-11,14-15H2,(H,23,24,26,27)/b6-1-,13-12+/t16?,18-,19?,20?,21+/m1/s1
InChIKeyHNLBVCKQVITOAR-UFHLPKOLSA-N
XLogP1.81
TPSA136.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 95170523
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
CID 102305177
(E)-7-[5-hydroxy-3-(hydroxyamino)-2-[(E)-3-hydroxy-4-phenylsulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22970239
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol (CID 59909503) is trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol is ONC1C[C@H](O)C(C/C=C\CCCc2nn[nH]n2)[C@H]1/C=C/C(O)COc1ccccc1.
What is the InChIKey of trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol?
The InChIKey is HNLBVCKQVITOAR-UFHLPKOLSA-N. The full InChI is InChI=1S/C22H31N5O4/c28-16(15-31-17-8-4-3-5-9-17)12-13-18-19(21(29)14-20(18)25-30)10-6-1-2-7-11-22-23-26-27-24-22/h1,3-6,8-9,12-13,16,18-21,25,28-30H,2,7,10-11,14-15H2,(H,23,24,26,27)/b6-1-,13-12+/t16?,18-,19?,20?,21+/m1/s1.
What are the key properties of trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol?
trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol has a molecular weight of 429.52 g/mol, XLogP of 1.81, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-4-(hydroxyamino)-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-ol is sourced from PubChem (CID 59909503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).