methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide

C27H40N4O7S — CID 161454651

IUPACmethanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
SMILESCC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCNC(=O)CCN2C(=O)CC(C)C2=O)cc1.CS
InChIInChI=1S/C26H36N4O7.CH4S/c1-18-17-25(35)30(26(18)36)14-10-23(33)28-13-16-37-15-11-24(34)29-21-6-3-20(4-7-21)5-8-22(32)27-12-9-19(2)31;1-2/h3-4,6-7,18H,5,8-17H2,1-2H3,(H,27,32)(H,28,33)(H,29,34);2H,1H3
InChIKeyWAZLTOKAPRBLDU-UHFFFAOYSA-N
MW564.71 g/mol
LogP1.51
Rot. Bonds16

About methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide

methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (PubChem CID 161454651) has the molecular formula C27H40N4O7S and a molecular weight of 564.71 g/mol. Its IUPAC name is methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.

Molecular Properties

Compound Namemethanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
PubChem CID161454651
Molecular FormulaC27H40N4O7S
Molecular Weight564.71 g/mol
Exact Mass564.26
IUPAC Namemethanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
SMILESCC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCNC(=O)CCN2C(=O)CC(C)C2=O)cc1.CS
InChIInChI=1S/C26H36N4O7.CH4S/c1-18-17-25(35)30(26(18)36)14-10-23(33)28-13-16-37-15-11-24(34)29-21-6-3-20(4-7-21)5-8-22(32)27-12-9-19(2)31;1-2/h3-4,6-7,18H,5,8-17H2,1-2H3,(H,27,32)(H,28,33)(H,29,34);2H,1H3
InChIKeyWAZLTOKAPRBLDU-UHFFFAOYSA-N
XLogP1.51
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
The IUPAC name of methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (CID 161454651) is methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.
What is the SMILES notation for methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
The canonical SMILES for methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCNC(=O)CCN2C(=O)CC(C)C2=O)cc1.CS.
What is the InChIKey of methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
The InChIKey is WAZLTOKAPRBLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7.CH4S/c1-18-17-25(35)30(26(18)36)14-10-23(33)28-13-16-37-15-11-24(34)29-21-6-3-20(4-7-21)5-8-22(32)27-12-9-19(2)31;1-2/h3-4,6-7,18H,5,8-17H2,1-2H3,(H,27,32)(H,28,33)(H,29,34);2H,1H3.
What are the key properties of methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide has a molecular weight of 564.71 g/mol, XLogP of 1.51, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is sourced from PubChem (CID 161454651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).