(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C22H34N2O3S — CID 28962510

IUPAC(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C22H34N2O3S/c1-13(21(27)23-12-16-6-5-11-28-16)17-7-9-22(4)10-8-18(24-15(3)25)14(2)19(22)20(17)26/h5-6,11,13-14,17-20,26H,7-10,12H2,1-4H3,(H,23,27)(H,24,25)/t13-,14+,17+,18-,19+,20-,22-/m0/s1
InChIKeyAFEMXOUMFWXKAR-AHOWEJGSSA-N
MW406.59 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 28962510) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID28962510
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Name(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C22H34N2O3S/c1-13(21(27)23-12-16-6-5-11-28-16)17-7-9-22(4)10-8-18(24-15(3)25)14(2)19(22)20(17)26/h5-6,11,13-14,17-20,26H,7-10,12H2,1-4H3,(H,23,27)(H,24,25)/t13-,14+,17+,18-,19+,20-,22-/m0/s1
InChIKeyAFEMXOUMFWXKAR-AHOWEJGSSA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 28962510) is (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide is CC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is AFEMXOUMFWXKAR-AHOWEJGSSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-13(21(27)23-12-16-6-5-11-28-16)17-7-9-22(4)10-8-18(24-15(3)25)14(2)19(22)20(17)26/h5-6,11,13-14,17-20,26H,7-10,12H2,1-4H3,(H,23,27)(H,24,25)/t13-,14+,17+,18-,19+,20-,22-/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 406.59 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 28962510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).