methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate

C29H37NO3 — CID 155524671

IUPACmethyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21
InChIInChI=1S/C29H37NO3/c1-19(2)21-12-14-23-22(18-21)13-15-25-24(23)11-8-16-29(25,3)28(32)30-26(27(31)33-4)17-20-9-6-5-7-10-20/h5-7,9-10,12,14,18-19,24-26H,8,11,13,15-17H2,1-4H3,(H,30,32)/t24-,25-,26-,29-/m1/s1
InChIKeyMKAHDTMUJWKIBO-GSTLAZBSSA-N
MW447.62 g/mol
LogP5.55
Rot. Bonds6

About methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 155524671) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID155524671
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Namemethyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21
InChIInChI=1S/C29H37NO3/c1-19(2)21-12-14-23-22(18-21)13-15-25-24(23)11-8-16-29(25,3)28(32)30-26(27(31)33-4)17-20-9-6-5-7-10-20/h5-7,9-10,12,14,18-19,24-26H,8,11,13,15-17H2,1-4H3,(H,30,32)/t24-,25-,26-,29-/m1/s1
InChIKeyMKAHDTMUJWKIBO-GSTLAZBSSA-N
XLogP5.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate (CID 155524671) is methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21.
What is the InChIKey of methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is MKAHDTMUJWKIBO-GSTLAZBSSA-N. The full InChI is InChI=1S/C29H37NO3/c1-19(2)21-12-14-23-22(18-21)13-15-25-24(23)11-8-16-29(25,3)28(32)30-26(27(31)33-4)17-20-9-6-5-7-10-20/h5-7,9-10,12,14,18-19,24-26H,8,11,13,15-17H2,1-4H3,(H,30,32)/t24-,25-,26-,29-/m1/s1.
What are the key properties of methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 447.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155524671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).