(2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H36ClNO10S — CID 58882395

IUPAC(2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H36ClNO10S/c31-24-19-7-4-5-8-20(19)43-21(24)14-13-18(41-30-27(38)25(36)26(37)28(42-30)29(39)40)12-10-17-11-15-22(33)32(17)16-6-2-1-3-9-23(34)35/h2,4-8,10,12,17-18,25-28,30,36-38H,1,3,9,11,13-16H2,(H,34,35)(H,39,40)/b6-2-,12-10+/t17-,18?,25-,26-,27+,28-,30?/m0/s1
InChIKeySXRSYCYZLFBOBJ-SNGPVTCGSA-N
MW638.14 g/mol
LogP3.12
Rot. Bonds14

About (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882395) has the molecular formula C30H36ClNO10S and a molecular weight of 638.14 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58882395
Molecular FormulaC30H36ClNO10S
Molecular Weight638.14 g/mol
Exact Mass637.17
IUPAC Name(2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H36ClNO10S/c31-24-19-7-4-5-8-20(19)43-21(24)14-13-18(41-30-27(38)25(36)26(37)28(42-30)29(39)40)12-10-17-11-15-22(33)32(17)16-6-2-1-3-9-23(34)35/h2,4-8,10,12,17-18,25-28,30,36-38H,1,3,9,11,13-16H2,(H,34,35)(H,39,40)/b6-2-,12-10+/t17-,18?,25-,26-,27+,28-,30?/m0/s1
InChIKeySXRSYCYZLFBOBJ-SNGPVTCGSA-N
XLogP3.12
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.14
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882395) is (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SXRSYCYZLFBOBJ-SNGPVTCGSA-N. The full InChI is InChI=1S/C30H36ClNO10S/c31-24-19-7-4-5-8-20(19)43-21(24)14-13-18(41-30-27(38)25(36)26(37)28(42-30)29(39)40)12-10-17-11-15-22(33)32(17)16-6-2-1-3-9-23(34)35/h2,4-8,10,12,17-18,25-28,30,36-38H,1,3,9,11,13-16H2,(H,34,35)(H,39,40)/b6-2-,12-10+/t17-,18?,25-,26-,27+,28-,30?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 638.14 g/mol, XLogP of 3.12, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(E)-1-[(2R)-1-[(Z)-6-carboxyhex-2-enyl]-5-oxopyrrolidin-2-yl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).