3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one

C39H64N2O8 — CID 123261899

IUPAC3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one
SMILESCCCCCOC1C(CC2CCC(CC3OC(=O)C(N)COCC(Cc4ccc(C)cc4)C3OCC(C)C)C2)COCC(N)C(=O)OC1C
InChIInChI=1S/C39H64N2O8/c1-6-7-8-15-46-36-27(5)48-38(42)33(40)23-44-21-31(36)18-29-13-14-30(16-29)19-35-37(47-20-25(2)3)32(17-28-11-9-26(4)10-12-28)22-45-24-34(41)39(43)49-35/h9-12,25,27,29-37H,6-8,13-24,40-41H2,1-5H3
InChIKeyADMKIEGGLFIMPK-UHFFFAOYSA-N
MW688.95 g/mol
LogP5.14
Rot. Bonds14

About 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one

3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one (PubChem CID 123261899) has the molecular formula C39H64N2O8 and a molecular weight of 688.95 g/mol. Its IUPAC name is 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one.

Molecular Properties

Compound Name3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one
PubChem CID123261899
Molecular FormulaC39H64N2O8
Molecular Weight688.95 g/mol
Exact Mass688.47
IUPAC Name3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one
SMILESCCCCCOC1C(CC2CCC(CC3OC(=O)C(N)COCC(Cc4ccc(C)cc4)C3OCC(C)C)C2)COCC(N)C(=O)OC1C
InChIInChI=1S/C39H64N2O8/c1-6-7-8-15-46-36-27(5)48-38(42)33(40)23-44-21-31(36)18-29-13-14-30(16-29)19-35-37(47-20-25(2)3)32(17-28-11-9-26(4)10-12-28)22-45-24-34(41)39(43)49-35/h9-12,25,27,29-37H,6-8,13-24,40-41H2,1-5H3
InChIKeyADMKIEGGLFIMPK-UHFFFAOYSA-N
XLogP5.14
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123635497
(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
CID 161128024
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
CID 162316815
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
CID 123947886
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
CID 161362279
[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 160715470
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one?
The IUPAC name of 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one (CID 123261899) is 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one.
What is the SMILES notation for 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one?
The canonical SMILES for 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one is CCCCCOC1C(CC2CCC(CC3OC(=O)C(N)COCC(Cc4ccc(C)cc4)C3OCC(C)C)C2)COCC(N)C(=O)OC1C.
What is the InChIKey of 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one?
The InChIKey is ADMKIEGGLFIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O8/c1-6-7-8-15-46-36-27(5)48-38(42)33(40)23-44-21-31(36)18-29-13-14-30(16-29)19-35-37(47-20-25(2)3)32(17-28-11-9-26(4)10-12-28)22-45-24-34(41)39(43)49-35/h9-12,25,27,29-37H,6-8,13-24,40-41H2,1-5H3.
What are the key properties of 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one?
3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one has a molecular weight of 688.95 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one is sourced from PubChem (CID 123261899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).