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

C28H38N2O3S — CID 28962905

IUPAC(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCc3cccs3)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C28H38N2O3S/c1-18(27(33)29-17-21-10-7-15-34-21)22-11-13-28(3)14-12-23(19(2)25(28)26(22)32)30-24(31)16-20-8-5-4-6-9-20/h4-10,15,18-19,22-23,25-26,32H,11-14,16-17H2,1-3H3,(H,29,33)(H,30,31)/t18-,19+,22+,23-,25+,26-,28-/m0/s1
InChIKeyWBFVEQDJXGHCAM-SDCRQWQISA-N
MW482.69 g/mol
LogP4.55
Rot. Bonds7

About (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 28962905) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID28962905
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC Name(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCc3cccs3)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C28H38N2O3S/c1-18(27(33)29-17-21-10-7-15-34-21)22-11-13-28(3)14-12-23(19(2)25(28)26(22)32)30-24(31)16-20-8-5-4-6-9-20/h4-10,15,18-19,22-23,25-26,32H,11-14,16-17H2,1-3H3,(H,29,33)(H,30,31)/t18-,19+,22+,23-,25+,26-,28-/m0/s1
InChIKeyWBFVEQDJXGHCAM-SDCRQWQISA-N
XLogP4.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 28962905) is (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide is C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCc3cccs3)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is WBFVEQDJXGHCAM-SDCRQWQISA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-18(27(33)29-17-21-10-7-15-34-21)22-11-13-28(3)14-12-23(19(2)25(28)26(22)32)30-24(31)16-20-8-5-4-6-9-20/h4-10,15,18-19,22-23,25-26,32H,11-14,16-17H2,1-3H3,(H,29,33)(H,30,31)/t18-,19+,22+,23-,25+,26-,28-/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 482.69 g/mol, XLogP of 4.55, 7 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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 28962905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).