methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate

C29H38N2O3 — CID 127047948

IUPACmethyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C29H38N2O3/c1-19(2)21-9-11-23-22(17-21)10-12-25-28(23,3)13-7-14-29(25,4)27(33)31-24(26(32)34-5)16-20-8-6-15-30-18-20/h6,8-9,11,15,17-19,24-25H,7,10,12-14,16H2,1-5H3,(H,31,33)/t24-,25-,28-,29-/m1/s1
InChIKeyXOCFDEXNEAXKSM-WPUBFDFZSA-N
MW462.63 g/mol
LogP5.12
Rot. Bonds6

About methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 127047948) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID127047948
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Namemethyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C29H38N2O3/c1-19(2)21-9-11-23-22(17-21)10-12-25-28(23,3)13-7-14-29(25,4)27(33)31-24(26(32)34-5)16-20-8-6-15-30-18-20/h6,8-9,11,15,17-19,24-25H,7,10,12-14,16H2,1-5H3,(H,31,33)/t24-,25-,28-,29-/m1/s1
InChIKeyXOCFDEXNEAXKSM-WPUBFDFZSA-N
XLogP5.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 127047948) is methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is XOCFDEXNEAXKSM-WPUBFDFZSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-19(2)21-9-11-23-22(17-21)10-12-25-28(23,3)13-7-14-29(25,4)27(33)31-24(26(32)34-5)16-20-8-6-15-30-18-20/h6,8-9,11,15,17-19,24-25H,7,10,12-14,16H2,1-5H3,(H,31,33)/t24-,25-,28-,29-/m1/s1.
What are the key properties of methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 462.63 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 127047948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).