2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide

C16H29N3O3S — CID 139516963

IUPAC2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide
SMILESC[C@@H]1CCN(CCNC(=O)CSCC(=O)NCC2CCC2)C1O
InChIInChI=1S/C16H29N3O3S/c1-12-5-7-19(16(12)22)8-6-17-14(20)10-23-11-15(21)18-9-13-3-2-4-13/h12-13,16,22H,2-11H2,1H3,(H,17,20)(H,18,21)/t12-,16?/m1/s1
InChIKeyVLUBZEPXZOTYBJ-ZGTOLYCTSA-N
MW343.49 g/mol
LogP0.41
Rot. Bonds9

About 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide

2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 139516963) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID139516963
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide
SMILESC[C@@H]1CCN(CCNC(=O)CSCC(=O)NCC2CCC2)C1O
InChIInChI=1S/C16H29N3O3S/c1-12-5-7-19(16(12)22)8-6-17-14(20)10-23-11-15(21)18-9-13-3-2-4-13/h12-13,16,22H,2-11H2,1H3,(H,17,20)(H,18,21)/t12-,16?/m1/s1
InChIKeyVLUBZEPXZOTYBJ-ZGTOLYCTSA-N
XLogP0.41
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide (CID 139516963) is 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide is C[C@@H]1CCN(CCNC(=O)CSCC(=O)NCC2CCC2)C1O.
What is the InChIKey of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is VLUBZEPXZOTYBJ-ZGTOLYCTSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-12-5-7-19(16(12)22)8-6-17-14(20)10-23-11-15(21)18-9-13-3-2-4-13/h12-13,16,22H,2-11H2,1H3,(H,17,20)(H,18,21)/t12-,16?/m1/s1.
What are the key properties of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide?
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 343.49 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 139516963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).