dimethyl (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]butanedioate

C25H37NO5 — CID 155567225

IUPACdimethyl (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]butanedioate
SMILESCOC(=O)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/C25H37NO5/c1-15(2)16-8-10-18-17(13-16)9-11-20-19(18)7-6-12-25(20,3)24(29)26-21(23(28)31-5)14-22(27)30-4/h9,13,15,18-21H,6-8,10-12,14H2,1-5H3,(H,26,29)/t18-,19+,20+,21-,25+/m0/s1
InChIKeyYYJJWHRTVAEILB-AIBHGQCCSA-N
MW431.57 g/mol
LogP3.95
Rot. Bonds6

About dimethyl (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]butanedioate

dimethyl (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]butanedioate (PubChem CID 155567225) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is dimethyl (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]butanedioate.

Molecular Properties

Compound Namedimethyl (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]butanedioate
PubChem CID155567225
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Namedimethyl (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]butanedioate
SMILESCOC(=O)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/C25H37NO5/c1-15(2)16-8-10-18-17(13-16)9-11-20-19(18)7-6-12-25(20,3)24(29)26-21(23(28)31-5)14-22(27)30-4/h9,13,15,18-21H,6-8,10-12,14H2,1-5H3,(H,26,29)/t18-,19+,20+,21-,25+/m0/s1
InChIKeyYYJJWHRTVAEILB-AIBHGQCCSA-N
XLogP3.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl (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]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (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]butanedioate?
The IUPAC name of dimethyl (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]butanedioate (CID 155567225) is dimethyl (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]butanedioate.
What is the SMILES notation for dimethyl (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]butanedioate?
The canonical SMILES for dimethyl (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]butanedioate is COC(=O)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 dimethyl (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]butanedioate?
The InChIKey is YYJJWHRTVAEILB-AIBHGQCCSA-N. The full InChI is InChI=1S/C25H37NO5/c1-15(2)16-8-10-18-17(13-16)9-11-20-19(18)7-6-12-25(20,3)24(29)26-21(23(28)31-5)14-22(27)30-4/h9,13,15,18-21H,6-8,10-12,14H2,1-5H3,(H,26,29)/t18-,19+,20+,21-,25+/m0/s1.
What are the key properties of dimethyl (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]butanedioate?
dimethyl (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]butanedioate has a molecular weight of 431.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (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]butanedioate is sourced from PubChem (CID 155567225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).