N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide

C18H31N3O3S — CID 154988251

IUPACN-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
SMILES[H]/N=C(/CCCSC1CC(=O)N(CCNC(=O)CCCC)C1=O)C(C)C
InChIInChI=1S/C18H31N3O3S/c1-4-5-8-16(22)20-9-10-21-17(23)12-15(18(21)24)25-11-6-7-14(19)13(2)3/h13,15,19H,4-12H2,1-3H3,(H,20,22)/b19-14-
InChIKeyVOWGOCUVRCSDNJ-RGEXLXHISA-N
MW369.53 g/mol
LogP2.61
Rot. Bonds12

About N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide

N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide (PubChem CID 154988251) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
PubChem CID154988251
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC NameN-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
SMILES[H]/N=C(/CCCSC1CC(=O)N(CCNC(=O)CCCC)C1=O)C(C)C
InChIInChI=1S/C18H31N3O3S/c1-4-5-8-16(22)20-9-10-21-17(23)12-15(18(21)24)25-11-6-7-14(19)13(2)3/h13,15,19H,4-12H2,1-3H3,(H,20,22)/b19-14-
InChIKeyVOWGOCUVRCSDNJ-RGEXLXHISA-N
XLogP2.61
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide?
The IUPAC name of N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide (CID 154988251) is N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide.
What is the SMILES notation for N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide?
The canonical SMILES for N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide is [H]/N=C(/CCCSC1CC(=O)N(CCNC(=O)CCCC)C1=O)C(C)C.
What is the InChIKey of N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide?
The InChIKey is VOWGOCUVRCSDNJ-RGEXLXHISA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-4-5-8-16(22)20-9-10-21-17(23)12-15(18(21)24)25-11-6-7-14(19)13(2)3/h13,15,19H,4-12H2,1-3H3,(H,20,22)/b19-14-.
What are the key properties of N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide?
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide has a molecular weight of 369.53 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide is sourced from PubChem (CID 154988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).