3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one

C40H52N2O4 — CID 123936185

IUPAC3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one
SMILESCCCC1CCCC(N)C(=O)OC(C)C1c1cccc(-c2cccc(CC3CCCC(N)C(=O)OC(C)C3c3ccccc3)c2)c1
InChIInChI=1S/C40H52N2O4/c1-4-12-29-16-10-21-35(41)39(43)45-26(2)37(29)34-19-9-18-32(25-34)31-17-8-13-28(23-31)24-33-20-11-22-36(42)40(44)46-27(3)38(33)30-14-6-5-7-15-30/h5-9,13-15,17-19,23,25-27,29,33,35-38H,4,10-12,16,20-22,24,41-42H2,1-3H3
InChIKeyDRUNFFJRDITOOK-UHFFFAOYSA-N
MW624.87 g/mol
LogP7.68
Rot. Bonds7

About 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one

3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one (PubChem CID 123936185) has the molecular formula C40H52N2O4 and a molecular weight of 624.87 g/mol. Its IUPAC name is 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one.

Molecular Properties

Compound Name3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one
PubChem CID123936185
Molecular FormulaC40H52N2O4
Molecular Weight624.87 g/mol
Exact Mass624.39
IUPAC Name3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one
SMILESCCCC1CCCC(N)C(=O)OC(C)C1c1cccc(-c2cccc(CC3CCCC(N)C(=O)OC(C)C3c3ccccc3)c2)c1
InChIInChI=1S/C40H52N2O4/c1-4-12-29-16-10-21-35(41)39(43)45-26(2)37(29)34-19-9-18-32(25-34)31-17-8-13-28(23-31)24-33-20-11-22-36(42)40(44)46-27(3)38(33)30-14-6-5-7-15-30/h5-9,13-15,17-19,23,25-27,29,33,35-38H,4,10-12,16,20-22,24,41-42H2,1-3H3
InChIKeyDRUNFFJRDITOOK-UHFFFAOYSA-N
XLogP7.68
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
CID 118501788
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one?
The IUPAC name of 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one (CID 123936185) is 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one.
What is the SMILES notation for 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one?
The canonical SMILES for 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one is CCCC1CCCC(N)C(=O)OC(C)C1c1cccc(-c2cccc(CC3CCCC(N)C(=O)OC(C)C3c3ccccc3)c2)c1.
What is the InChIKey of 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one?
The InChIKey is DRUNFFJRDITOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O4/c1-4-12-29-16-10-21-35(41)39(43)45-26(2)37(29)34-19-9-18-32(25-34)31-17-8-13-28(23-31)24-33-20-11-22-36(42)40(44)46-27(3)38(33)30-14-6-5-7-15-30/h5-9,13-15,17-19,23,25-27,29,33,35-38H,4,10-12,16,20-22,24,41-42H2,1-3H3.
What are the key properties of 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one?
3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one has a molecular weight of 624.87 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-[3-[3-[(8-amino-2-methyl-9-oxo-3-phenyloxonan-4-yl)methyl]phenyl]phenyl]-9-methyl-7-propyloxonan-2-one is sourced from PubChem (CID 123936185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).