ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate

C43H83N3O5 — CID 167694259

IUPACethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate
SMILESCC.CC(C)CCOC(C)C.CC(C)Cc1ccc(COC(=O)C(C)C)cc1.CC(C)N[C@H](CC[C@@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C18H37N3O2.C15H22O2.C8H18O.C2H6/c1-12(2)16(21-14(5)6)10-9-15(17(22)13(3)4)8-7-11-20-18(19)23;1-11(2)9-13-5-7-14(8-6-13)10-17-15(16)12(3)4;1-7(2)5-6-9-8(3)4;1-2/h12-16,21H,7-11H2,1-6H3,(H3,19,20,23);5-8,11-12H,9-10H2,1-4H3;7-8H,5-6H2,1-4H3;1-2H3/t15-,16-;;;/m1.../s1
InChIKeyXKHVYTAJPSYDLS-VSBWTOFMSA-N
MW722.15 g/mol
LogP10.15
Rot. Bonds21

About ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate

ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate (PubChem CID 167694259) has the molecular formula C43H83N3O5 and a molecular weight of 722.15 g/mol. Its IUPAC name is ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Nameethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate
PubChem CID167694259
Molecular FormulaC43H83N3O5
Molecular Weight722.15 g/mol
Exact Mass721.63
IUPAC Nameethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate
SMILESCC.CC(C)CCOC(C)C.CC(C)Cc1ccc(COC(=O)C(C)C)cc1.CC(C)N[C@H](CC[C@@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C18H37N3O2.C15H22O2.C8H18O.C2H6/c1-12(2)16(21-14(5)6)10-9-15(17(22)13(3)4)8-7-11-20-18(19)23;1-11(2)9-13-5-7-14(8-6-13)10-17-15(16)12(3)4;1-7(2)5-6-9-8(3)4;1-2/h12-16,21H,7-11H2,1-6H3,(H3,19,20,23);5-8,11-12H,9-10H2,1-4H3;7-8H,5-6H2,1-4H3;1-2H3/t15-,16-;;;/m1.../s1
InChIKeyXKHVYTAJPSYDLS-VSBWTOFMSA-N
XLogP10.15
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.15
LogP ≤ 510.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate?
The IUPAC name of ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate (CID 167694259) is ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate?
The canonical SMILES for ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate is CC.CC(C)CCOC(C)C.CC(C)Cc1ccc(COC(=O)C(C)C)cc1.CC(C)N[C@H](CC[C@@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C.
What is the InChIKey of ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate?
The InChIKey is XKHVYTAJPSYDLS-VSBWTOFMSA-N. The full InChI is InChI=1S/C18H37N3O2.C15H22O2.C8H18O.C2H6/c1-12(2)16(21-14(5)6)10-9-15(17(22)13(3)4)8-7-11-20-18(19)23;1-11(2)9-13-5-7-14(8-6-13)10-17-15(16)12(3)4;1-7(2)5-6-9-8(3)4;1-2/h12-16,21H,7-11H2,1-6H3,(H3,19,20,23);5-8,11-12H,9-10H2,1-4H3;7-8H,5-6H2,1-4H3;1-2H3/t15-,16-;;;/m1.../s1.
What are the key properties of ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate?
ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate has a molecular weight of 722.15 g/mol, XLogP of 10.15, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(4R,7R)-8-methyl-4-(2-methylpropanoyl)-7-(propan-2-ylamino)nonyl]urea;3-methyl-1-propan-2-yloxybutane;[4-(2-methylpropyl)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 167694259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).