7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide

C22H31Br2NO4S — CID 54213489

IUPAC7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
SMILESCc1sc(CCC(O)C=C[C@H]2C(O)CC(O)[C@@H]2CC=CCCCC(N)=O)c(Br)c1Br
InChIInChI=1S/C22H31Br2NO4S/c1-13-21(23)22(24)19(30-13)11-9-14(26)8-10-16-15(17(27)12-18(16)28)6-4-2-3-5-7-20(25)29/h2,4,8,10,14-18,26-28H,3,5-7,9,11-12H2,1H3,(H2,25,29)/t14?,15-,16-,17?,18?/m1/s1
InChIKeyPXNZJIWKIQNHFT-NRXNZLANSA-N
MW565.37 g/mol
LogP4.39
Rot. Bonds11

About 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide

7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide (PubChem CID 54213489) has the molecular formula C22H31Br2NO4S and a molecular weight of 565.37 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
PubChem CID54213489
Molecular FormulaC22H31Br2NO4S
Molecular Weight565.37 g/mol
Exact Mass563.03
IUPAC Name7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
SMILESCc1sc(CCC(O)C=C[C@H]2C(O)CC(O)[C@@H]2CC=CCCCC(N)=O)c(Br)c1Br
InChIInChI=1S/C22H31Br2NO4S/c1-13-21(23)22(24)19(30-13)11-9-14(26)8-10-16-15(17(27)12-18(16)28)6-4-2-3-5-7-20(25)29/h2,4,8,10,14-18,26-28H,3,5-7,9,11-12H2,1H3,(H2,25,29)/t14?,15-,16-,17?,18?/m1/s1
InChIKeyPXNZJIWKIQNHFT-NRXNZLANSA-N
XLogP4.39
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.37
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
7-[(1R,2R,3R,5S)-2-[(3S)-5-(3-fluorothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91206995
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
The IUPAC name of 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide (CID 54213489) is 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide.
What is the SMILES notation for 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
The canonical SMILES for 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide is Cc1sc(CCC(O)C=C[C@H]2C(O)CC(O)[C@@H]2CC=CCCCC(N)=O)c(Br)c1Br.
What is the InChIKey of 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
The InChIKey is PXNZJIWKIQNHFT-NRXNZLANSA-N. The full InChI is InChI=1S/C22H31Br2NO4S/c1-13-21(23)22(24)19(30-13)11-9-14(26)8-10-16-15(17(27)12-18(16)28)6-4-2-3-5-7-20(25)29/h2,4,8,10,14-18,26-28H,3,5-7,9,11-12H2,1H3,(H2,25,29)/t14?,15-,16-,17?,18?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide has a molecular weight of 565.37 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide is sourced from PubChem (CID 54213489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).