11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone

C30H45N3O7 — CID 162991220

IUPAC11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
SMILESCC(C)CC1OC(=O)CCNC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)OC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C30H45N3O7/c1-18(2)15-23-28(36)32-26(20(5)6)30(38)40-24(16-19(3)4)29(37)33(7)22(17-21-11-9-8-10-12-21)27(35)31-14-13-25(34)39-23/h8-12,18-20,22-24,26H,13-17H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyWZUMIQLQFAWCKV-UHFFFAOYSA-N
MW559.70 g/mol
LogP2.63
Rot. Bonds7

About 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone

11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone (PubChem CID 162991220) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone.

Molecular Properties

Compound Name11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
PubChem CID162991220
Molecular FormulaC30H45N3O7
Molecular Weight559.70 g/mol
Exact Mass559.33
IUPAC Name11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
SMILESCC(C)CC1OC(=O)CCNC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)OC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C30H45N3O7/c1-18(2)15-23-28(36)32-26(20(5)6)30(38)40-24(16-19(3)4)29(37)33(7)22(17-21-11-9-8-10-12-21)27(35)31-14-13-25(34)39-23/h8-12,18-20,22-24,26H,13-17H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyWZUMIQLQFAWCKV-UHFFFAOYSA-N
XLogP2.63
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone with MolForge

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Related Compounds

(2R,5S,8S,11R)-11-benzyl-10-methyl-2,5,8-tris(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
CID 15978356
(3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 22297867
16-benzyl-11,14-dimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 85084012
(13S,16S,19S)-16-benzyl-11,20-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 177433267
(3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 6915705
(2R,5R,12R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-12-butyl-4,13,13-trimethyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
CID 163104059
(3S,10R,13R,16R,19S)-16-benzyl-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 163195377
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(7R,10R,13R,16R,19S,20S)-7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
CID 95224146
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 102532086

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone?
The IUPAC name of 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone (CID 162991220) is 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone.
What is the SMILES notation for 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone?
The canonical SMILES for 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone is CC(C)CC1OC(=O)CCNC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)OC(=O)C(C(C)C)NC1=O.
What is the InChIKey of 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone?
The InChIKey is WZUMIQLQFAWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-18(2)15-23-28(36)32-26(20(5)6)30(38)40-24(16-19(3)4)29(37)33(7)22(17-21-11-9-8-10-12-21)27(35)31-14-13-25(34)39-23/h8-12,18-20,22-24,26H,13-17H2,1-7H3,(H,31,35)(H,32,36).
What are the key properties of 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone?
11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone has a molecular weight of 559.70 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-10-methyl-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone is sourced from PubChem (CID 162991220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).