N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide

C26H35N3O3S — CID 162808240

IUPACN-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
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)c1ccccn1
InChIInChI=1S/C26H35N3O3S/c1-16(24(31)28-15-18-7-6-14-33-18)19-9-11-26(3)12-10-20(17(2)22(26)23(19)30)29-25(32)21-8-4-5-13-27-21/h4-8,13-14,16-17,19-20,22-23,30H,9-12,15H2,1-3H3,(H,28,31)(H,29,32)/t16-,17-,19+,20-,22+,23-,26+/m0/s1
InChIKeyUYFMDKBTNUORPF-PIJYGQCESA-N
MW469.65 g/mol
LogP4.02
Rot. Bonds6

About N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide

N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 162808240) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
PubChem CID162808240
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
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)c1ccccn1
InChIInChI=1S/C26H35N3O3S/c1-16(24(31)28-15-18-7-6-14-33-18)19-9-11-26(3)12-10-20(17(2)22(26)23(19)30)29-25(32)21-8-4-5-13-27-21/h4-8,13-14,16-17,19-20,22-23,30H,9-12,15H2,1-3H3,(H,28,31)(H,29,32)/t16-,17-,19+,20-,22+,23-,26+/m0/s1
InChIKeyUYFMDKBTNUORPF-PIJYGQCESA-N
XLogP4.02
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (CID 162808240) is N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide 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)c1ccccn1.
What is the InChIKey of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is UYFMDKBTNUORPF-PIJYGQCESA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-16(24(31)28-15-18-7-6-14-33-18)19-9-11-26(3)12-10-20(17(2)22(26)23(19)30)29-25(32)21-8-4-5-13-27-21/h4-8,13-14,16-17,19-20,22-23,30H,9-12,15H2,1-3H3,(H,28,31)(H,29,32)/t16-,17-,19+,20-,22+,23-,26+/m0/s1.
What are the key properties of N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 162808240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).