(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide

C33H43ClN2O5S — CID 71286288

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide
SMILESCOc1ccc2[nH]c(CCNC(=O)CCC/C=C\C[C@@H]3[C@@H](/C=C/[C@@H](O)CCc4cc(Cl)c(C)s4)[C@H](O)C[C@@H]3O)cc2c1
InChIInChI=1S/C33H43ClN2O5S/c1-21-29(34)19-26(42-21)12-9-24(37)10-13-28-27(31(38)20-32(28)39)7-5-3-4-6-8-33(40)35-16-15-23-17-22-18-25(41-2)11-14-30(22)36-23/h3,5,10-11,13-14,17-19,24,27-28,31-32,36-39H,4,6-9,12,15-16,20H2,1-2H3,(H,35,40)/b5-3-,13-10+/t24-,27+,28+,31-,32+/m0/s1
InChIKeyXTAHSNQTTFLSHB-WIEARBNQSA-N
MW615.24 g/mol
LogP5.88
Rot. Bonds15

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide (PubChem CID 71286288) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide
PubChem CID71286288
Molecular FormulaC33H43ClN2O5S
Molecular Weight615.24 g/mol
Exact Mass614.26
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide
SMILESCOc1ccc2[nH]c(CCNC(=O)CCC/C=C\C[C@@H]3[C@@H](/C=C/[C@@H](O)CCc4cc(Cl)c(C)s4)[C@H](O)C[C@@H]3O)cc2c1
InChIInChI=1S/C33H43ClN2O5S/c1-21-29(34)19-26(42-21)12-9-24(37)10-13-28-27(31(38)20-32(28)39)7-5-3-4-6-8-33(40)35-16-15-23-17-22-18-25(41-2)11-14-30(22)36-23/h3,5,10-11,13-14,17-19,24,27-28,31-32,36-39H,4,6-9,12,15-16,20H2,1-2H3,(H,35,40)/b5-3-,13-10+/t24-,27+,28+,31-,32+/m0/s1
InChIKeyXTAHSNQTTFLSHB-WIEARBNQSA-N
XLogP5.88
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.24
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide with MolForge

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Related Compounds

[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium
CID 143457504
4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
CID 18710629
[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate
CID 10188725
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 91267419
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 158305663
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
CID 11713397
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
CID 59891448
methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
CID 58601341
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 166640031
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide (CID 71286288) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide is COc1ccc2[nH]c(CCNC(=O)CCC/C=C\C[C@@H]3[C@@H](/C=C/[C@@H](O)CCc4cc(Cl)c(C)s4)[C@H](O)C[C@@H]3O)cc2c1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide?
The InChIKey is XTAHSNQTTFLSHB-WIEARBNQSA-N. The full InChI is InChI=1S/C33H43ClN2O5S/c1-21-29(34)19-26(42-21)12-9-24(37)10-13-28-27(31(38)20-32(28)39)7-5-3-4-6-8-33(40)35-16-15-23-17-22-18-25(41-2)11-14-30(22)36-23/h3,5,10-11,13-14,17-19,24,27-28,31-32,36-39H,4,6-9,12,15-16,20H2,1-2H3,(H,35,40)/b5-3-,13-10+/t24-,27+,28+,31-,32+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide?
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide has a molecular weight of 615.24 g/mol, XLogP of 5.88, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide is sourced from PubChem (CID 71286288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).