N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide

C29H43N3O2 — CID 3821918

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CC(N)c1nc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)co1
InChIInChI=1S/C29H43N3O2/c1-18(2)14-23(30)27-32-24(16-34-27)26(33)31-17-28(5)12-7-13-29(6)22-10-8-20(19(3)4)15-21(22)9-11-25(28)29/h8,10,15-16,18-19,23,25H,7,9,11-14,17,30H2,1-6H3,(H,31,33)
InChIKeyCMQFYKMSSDUXIE-UHFFFAOYSA-N
MW465.68 g/mol
LogP6.28
Rot. Bonds7

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 3821918) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide
PubChem CID3821918
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CC(N)c1nc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)co1
InChIInChI=1S/C29H43N3O2/c1-18(2)14-23(30)27-32-24(16-34-27)26(33)31-17-28(5)12-7-13-29(6)22-10-8-20(19(3)4)15-21(22)9-11-25(28)29/h8,10,15-16,18-19,23,25H,7,9,11-14,17,30H2,1-6H3,(H,31,33)
InChIKeyCMQFYKMSSDUXIE-UHFFFAOYSA-N
XLogP6.28
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide (CID 3821918) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide is CC(C)CC(N)c1nc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)co1.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide?
The InChIKey is CMQFYKMSSDUXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O2/c1-18(2)14-23(30)27-32-24(16-34-27)26(33)31-17-28(5)12-7-13-29(6)22-10-8-20(19(3)4)15-21(22)9-11-25(28)29/h8,10,15-16,18-19,23,25H,7,9,11-14,17,30H2,1-6H3,(H,31,33).
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 465.68 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3821918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).