[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C44H58N2O9 — CID 160936622

IUPAC[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESC#CCCC(C)C(=O)OCc1c(COC(=O)C(C)NCC#C)cnc(C)c1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C44H58N2O9/c1-6-8-16-30(3)43(51)54-29-38-34(28-53-44(52)32(5)45-25-7-2)27-46-31(4)42(38)55-41(50)20-15-10-9-14-19-36-37(40(49)26-39(36)48)24-23-35(47)22-21-33-17-12-11-13-18-33/h1-2,9,11-14,17-18,27,30,32,35-37,39-40,45,47-49H,8,10,15-16,19-26,28-29H2,3-5H3/b14-9-/t30?,32?,35-,36+,37+,39-,40+/m0/s1
InChIKeySTYQOJZDKZAVON-XVFWTHMSSA-N
MW758.95 g/mol
LogP5.29
Rot. Bonds23

About [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 160936622) has the molecular formula C44H58N2O9 and a molecular weight of 758.95 g/mol. Its IUPAC name is [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID160936622
Molecular FormulaC44H58N2O9
Molecular Weight758.95 g/mol
Exact Mass758.41
IUPAC Name[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESC#CCCC(C)C(=O)OCc1c(COC(=O)C(C)NCC#C)cnc(C)c1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C44H58N2O9/c1-6-8-16-30(3)43(51)54-29-38-34(28-53-44(52)32(5)45-25-7-2)27-46-31(4)42(38)55-41(50)20-15-10-9-14-19-36-37(40(49)26-39(36)48)24-23-35(47)22-21-33-17-12-11-13-18-33/h1-2,9,11-14,17-18,27,30,32,35-37,39-40,45,47-49H,8,10,15-16,19-26,28-29H2,3-5H3/b14-9-/t30?,32?,35-,36+,37+,39-,40+/m0/s1
InChIKeySTYQOJZDKZAVON-XVFWTHMSSA-N
XLogP5.29
TPSA164.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
CID 146535303
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(1-prop-2-ynylcyclopentanecarbonyl)oxymethyl]-3-pyridinyl]methyl 1-prop-2-ynylcyclopentane-1-carboxylate
CID 146535298
[4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146534792
[4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146535285
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate
CID 157067105
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate
CID 146534779
(2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 70888587
[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634036
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 89069062
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
[3,5-di(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634037
[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 91064318

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The IUPAC name of [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 160936622) is [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is C#CCCC(C)C(=O)OCc1c(COC(=O)C(C)NCC#C)cnc(C)c1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The InChIKey is STYQOJZDKZAVON-XVFWTHMSSA-N. The full InChI is InChI=1S/C44H58N2O9/c1-6-8-16-30(3)43(51)54-29-38-34(28-53-44(52)32(5)45-25-7-2)27-46-31(4)42(38)55-41(50)20-15-10-9-14-19-36-37(40(49)26-39(36)48)24-23-35(47)22-21-33-17-12-11-13-18-33/h1-2,9,11-14,17-18,27,30,32,35-37,39-40,45,47-49H,8,10,15-16,19-26,28-29H2,3-5H3/b14-9-/t30?,32?,35-,36+,37+,39-,40+/m0/s1.
What are the key properties of [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 758.95 g/mol, XLogP of 5.29, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 160936622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).