methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate

C25H39NO3 — CID 155523854

IUPACmethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(C)C
InChIInChI=1S/C25H39NO3/c1-15(2)17-9-11-19-18(14-17)10-12-21-20(19)8-7-13-25(21,5)24(28)26-22(16(3)4)23(27)29-6/h10,14-16,19-22H,7-9,11-13H2,1-6H3,(H,26,28)/t19-,20+,21+,22-,25+/m0/s1
InChIKeyHDHVUIVWSZDZQY-WUDUDLAESA-N
MW401.59 g/mol
LogP5.05
Rot. Bonds5

About methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 155523854) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate
PubChem CID155523854
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Namemethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(C)C
InChIInChI=1S/C25H39NO3/c1-15(2)17-9-11-19-18(14-17)10-12-21-20(19)8-7-13-25(21,5)24(28)26-22(16(3)4)23(27)29-6/h10,14-16,19-22H,7-9,11-13H2,1-6H3,(H,26,28)/t19-,20+,21+,22-,25+/m0/s1
InChIKeyHDHVUIVWSZDZQY-WUDUDLAESA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate (CID 155523854) is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is HDHVUIVWSZDZQY-WUDUDLAESA-N. The full InChI is InChI=1S/C25H39NO3/c1-15(2)17-9-11-19-18(14-17)10-12-21-20(19)8-7-13-25(21,5)24(28)26-22(16(3)4)23(27)29-6/h10,14-16,19-22H,7-9,11-13H2,1-6H3,(H,26,28)/t19-,20+,21+,22-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 401.59 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 155523854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).