(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide

C23H38N4O4S — CID 167109252

IUPAC(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide
SMILESCC1(C)S[C@@H]2CCCCC(=O)N2[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C23H38N4O4S/c1-23(2)20(27-18(29)10-6-7-11-19(27)32-23)22(31)26-16(12-13-17(24)28)21(30)25-14-15-8-4-3-5-9-15/h15-16,19-20H,3-14H2,1-2H3,(H2,24,28)(H,25,30)(H,26,31)/t16-,19+,20+/m0/s1
InChIKeyUJBPJDYZNKELHU-PWIZWCRZSA-N
MW466.65 g/mol
LogP2.06
Rot. Bonds8

About (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide

(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide (PubChem CID 167109252) has the molecular formula C23H38N4O4S and a molecular weight of 466.65 g/mol. Its IUPAC name is (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide
PubChem CID167109252
Molecular FormulaC23H38N4O4S
Molecular Weight466.65 g/mol
Exact Mass466.26
IUPAC Name(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide
SMILESCC1(C)S[C@@H]2CCCCC(=O)N2[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C23H38N4O4S/c1-23(2)20(27-18(29)10-6-7-11-19(27)32-23)22(31)26-16(12-13-17(24)28)21(30)25-14-15-8-4-3-5-9-15/h15-16,19-20H,3-14H2,1-2H3,(H2,24,28)(H,25,30)(H,26,31)/t16-,19+,20+/m0/s1
InChIKeyUJBPJDYZNKELHU-PWIZWCRZSA-N
XLogP2.06
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide?
The IUPAC name of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide (CID 167109252) is (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide.
What is the SMILES notation for (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide?
The canonical SMILES for (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide is CC1(C)S[C@@H]2CCCCC(=O)N2[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1CCCCC1.
What is the InChIKey of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide?
The InChIKey is UJBPJDYZNKELHU-PWIZWCRZSA-N. The full InChI is InChI=1S/C23H38N4O4S/c1-23(2)20(27-18(29)10-6-7-11-19(27)32-23)22(31)26-16(12-13-17(24)28)21(30)25-14-15-8-4-3-5-9-15/h15-16,19-20H,3-14H2,1-2H3,(H2,24,28)(H,25,30)(H,26,31)/t16-,19+,20+/m0/s1.
What are the key properties of (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide?
(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide has a molecular weight of 466.65 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide is sourced from PubChem (CID 167109252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).