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-methylpentanoate

C26H41NO3 — CID 155539014

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-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC
InChIInChI=1S/C26H41NO3/c1-7-17(4)23(24(28)30-6)27-25(29)26(5)14-8-9-21-20-12-10-18(16(2)3)15-19(20)11-13-22(21)26/h11,15-17,20-23H,7-10,12-14H2,1-6H3,(H,27,29)/t17?,20-,21+,22+,23-,26+/m0/s1
InChIKeyVSCOYGHZRMTWSQ-LBCAZGMFSA-N
MW415.62 g/mol
LogP5.44
Rot. Bonds6

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-methylpentanoate

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-methylpentanoate (PubChem CID 155539014) has the molecular formula C26H41NO3 and a molecular weight of 415.62 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-methylpentanoate.

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-methylpentanoate
PubChem CID155539014
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
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-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC
InChIInChI=1S/C26H41NO3/c1-7-17(4)23(24(28)30-6)27-25(29)26(5)14-8-9-21-20-12-10-18(16(2)3)15-19(20)11-13-22(21)26/h11,15-17,20-23H,7-10,12-14H2,1-6H3,(H,27,29)/t17?,20-,21+,22+,23-,26+/m0/s1
InChIKeyVSCOYGHZRMTWSQ-LBCAZGMFSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.44
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-methylpentanoate 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-methylpentanoate?
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-methylpentanoate (CID 155539014) 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-methylpentanoate.
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-methylpentanoate?
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-methylpentanoate is CCC(C)[C@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC.
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-methylpentanoate?
The InChIKey is VSCOYGHZRMTWSQ-LBCAZGMFSA-N. The full InChI is InChI=1S/C26H41NO3/c1-7-17(4)23(24(28)30-6)27-25(29)26(5)14-8-9-21-20-12-10-18(16(2)3)15-19(20)11-13-22(21)26/h11,15-17,20-23H,7-10,12-14H2,1-6H3,(H,27,29)/t17?,20-,21+,22+,23-,26+/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-methylpentanoate?
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-methylpentanoate has a molecular weight of 415.62 g/mol, XLogP of 5.44, 6 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-methylpentanoate is sourced from PubChem (CID 155539014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).