(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide

C24H40N4O4 — CID 70125241

IUPAC(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1.NCC(=O)NCC(=O)NN
InChIInChI=1S/C20H30O2.C4H10N4O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;5-1-3(9)7-2-4(10)8-6/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);1-2,5-6H2,(H,7,9)(H,8,10)/t16-,17+,19+,20+;/m0./s1
InChIKeyGHYJZNVQCPNKAA-XTICBAGASA-N
MW448.61 g/mol
LogP2.26
Rot. Bonds5

About (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide (PubChem CID 70125241) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide
PubChem CID70125241
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1.NCC(=O)NCC(=O)NN
InChIInChI=1S/C20H30O2.C4H10N4O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;5-1-3(9)7-2-4(10)8-6/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);1-2,5-6H2,(H,7,9)(H,8,10)/t16-,17+,19+,20+;/m0./s1
InChIKeyGHYJZNVQCPNKAA-XTICBAGASA-N
XLogP2.26
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide?
The IUPAC name of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide (CID 70125241) is (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide.
What is the SMILES notation for (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide?
The canonical SMILES for (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide is CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1.NCC(=O)NCC(=O)NN.
What is the InChIKey of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide?
The InChIKey is GHYJZNVQCPNKAA-XTICBAGASA-N. The full InChI is InChI=1S/C20H30O2.C4H10N4O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;5-1-3(9)7-2-4(10)8-6/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);1-2,5-6H2,(H,7,9)(H,8,10)/t16-,17+,19+,20+;/m0./s1.
What are the key properties of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide?
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide has a molecular weight of 448.61 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide is sourced from PubChem (CID 70125241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).