(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C23H34N2O3 — CID 44580080

IUPAC(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCCNC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C23H34N2O3/c1-6-24-21(28)25-18-13-17-15(12-16(18)14(2)3)8-9-19-22(17,4)10-7-11-23(19,5)20(26)27/h12-14,19H,6-11H2,1-5H3,(H,26,27)(H2,24,25,28)/t19-,22-,23-/m1/s1
InChIKeyCTEDUOZHTYGFPB-UEVCKROQSA-N
MW386.54 g/mol
LogP5.05
Rot. Bonds4

About (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580080) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580080
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCCNC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C23H34N2O3/c1-6-24-21(28)25-18-13-17-15(12-16(18)14(2)3)8-9-19-22(17,4)10-7-11-23(19,5)20(26)27/h12-14,19H,6-11H2,1-5H3,(H,26,27)(H2,24,25,28)/t19-,22-,23-/m1/s1
InChIKeyCTEDUOZHTYGFPB-UEVCKROQSA-N
XLogP5.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3S)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647513
2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid
CID 58064608
(3R)-3-[4-[[3-[2-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
CID 44419294
(3S)-3-[4-[[3-[2-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
CID 44419310
2-[6-[4-(Phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 71061822
12-(Naphthalen-2-ylcarbamoylamino)dodecanoic acid
CID 11069055
(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559974
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559986
(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559987
3-[4-[Methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
CID 71517848
3-[4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid
CID 71517849

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580080) is (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CCNC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is CTEDUOZHTYGFPB-UEVCKROQSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-6-24-21(28)25-18-13-17-15(12-16(18)14(2)3)8-9-19-22(17,4)10-7-11-23(19,5)20(26)27/h12-14,19H,6-11H2,1-5H3,(H,26,27)(H2,24,25,28)/t19-,22-,23-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 386.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).