methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate

C23H29N3O7S — CID 59409987

IUPACmethyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate
SMILESCC/C=C\CC(=O)NCCN1C(=O)CC(SCC(NC(=O)c2ccccc2O)C(=O)OC)C1=O
InChIInChI=1S/C23H29N3O7S/c1-3-4-5-10-19(28)24-11-12-26-20(29)13-18(22(26)31)34-14-16(23(32)33-2)25-21(30)15-8-6-7-9-17(15)27/h4-9,16,18,27H,3,10-14H2,1-2H3,(H,24,28)(H,25,30)/b5-4-
InChIKeyGIKQRIKJAWNMMO-PLNGDYQASA-N
MW491.57 g/mol
LogP1.00
Rot. Bonds12

About methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate

methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate (PubChem CID 59409987) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate
PubChem CID59409987
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Namemethyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate
SMILESCC/C=C\CC(=O)NCCN1C(=O)CC(SCC(NC(=O)c2ccccc2O)C(=O)OC)C1=O
InChIInChI=1S/C23H29N3O7S/c1-3-4-5-10-19(28)24-11-12-26-20(29)13-18(22(26)31)34-14-16(23(32)33-2)25-21(30)15-8-6-7-9-17(15)27/h4-9,16,18,27H,3,10-14H2,1-2H3,(H,24,28)(H,25,30)/b5-4-
InChIKeyGIKQRIKJAWNMMO-PLNGDYQASA-N
XLogP1.00
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate (CID 59409987) is methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate is CC/C=C\CC(=O)NCCN1C(=O)CC(SCC(NC(=O)c2ccccc2O)C(=O)OC)C1=O.
What is the InChIKey of methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate?
The InChIKey is GIKQRIKJAWNMMO-PLNGDYQASA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-3-4-5-10-19(28)24-11-12-26-20(29)13-18(22(26)31)34-14-16(23(32)33-2)25-21(30)15-8-6-7-9-17(15)27/h4-9,16,18,27H,3,10-14H2,1-2H3,(H,24,28)(H,25,30)/b5-4-.
What are the key properties of methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate?
methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate has a molecular weight of 491.57 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[[(Z)-hex-3-enoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 59409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).