N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide

C23H39N3O5S — CID 58165989

IUPACN-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
SMILESCC(=O)[C@H](CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCN
InChIInChI=1S/C23H39N3O5S/c1-17(27)18(15-19(28)10-8-12-24)9-5-6-13-25-21(29)11-4-3-7-14-32-20-16-22(30)26(2)23(20)31/h18,20H,3-16,24H2,1-2H3,(H,25,29)/t18-,20?/m1/s1
InChIKeyHXQJFTIVBKGERO-QSVWIEALSA-N
MW469.65 g/mol
LogP2.23
Rot. Bonds18

About N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide

N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide (PubChem CID 58165989) has the molecular formula C23H39N3O5S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide.

Molecular Properties

Compound NameN-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
PubChem CID58165989
Molecular FormulaC23H39N3O5S
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC NameN-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
SMILESCC(=O)[C@H](CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCN
InChIInChI=1S/C23H39N3O5S/c1-17(27)18(15-19(28)10-8-12-24)9-5-6-13-25-21(29)11-4-3-7-14-32-20-16-22(30)26(2)23(20)31/h18,20H,3-16,24H2,1-2H3,(H,25,29)/t18-,20?/m1/s1
InChIKeyHXQJFTIVBKGERO-QSVWIEALSA-N
XLogP2.23
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
The IUPAC name of N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide (CID 58165989) is N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide.
What is the SMILES notation for N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
The canonical SMILES for N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide is CC(=O)[C@H](CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCN.
What is the InChIKey of N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
The InChIKey is HXQJFTIVBKGERO-QSVWIEALSA-N. The full InChI is InChI=1S/C23H39N3O5S/c1-17(27)18(15-19(28)10-8-12-24)9-5-6-13-25-21(29)11-4-3-7-14-32-20-16-22(30)26(2)23(20)31/h18,20H,3-16,24H2,1-2H3,(H,25,29)/t18-,20?/m1/s1.
What are the key properties of N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide has a molecular weight of 469.65 g/mol, XLogP of 2.23, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide is sourced from PubChem (CID 58165989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).