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

C36H55N5O7 — CID 85084012

IUPAC16-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
SMILESCC(C)CC1OC(=O)CCNC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44)
InChIKeyCNPDLOWQKDIMOD-UHFFFAOYSA-N
MW669.86 g/mol
LogP2.54
Rot. Bonds7

About 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

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 (PubChem CID 85084012) has the molecular formula C36H55N5O7 and a molecular weight of 669.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID85084012
Molecular FormulaC36H55N5O7
Molecular Weight669.86 g/mol
Exact Mass669.41
IUPAC Name16-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
SMILESCC(C)CC1OC(=O)CCNC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44)
InChIKeyCNPDLOWQKDIMOD-UHFFFAOYSA-N
XLogP2.54
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.86
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 167335305
(3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-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 167335300
(3R,10S,13S,16S,19R)-16-[(2R)-butan-2-yl]-10,11,14-trimethyl-3-(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 171354668
(3R,19S)-16-butan-2-yl-10,11,14-trimethyl-3-(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 162943309
(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
(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
3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 85150641
(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
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
(3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 56661872
(3S,6S,9S,12S,15S,18S,21S,24S)-21-benzyl-7,13,16,18,22-pentamethyl-6,12-bis(2-methylpropyl)-3,9,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 164627299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1OC(=O)CCNC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is CNPDLOWQKDIMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44).
What are the key properties of 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?
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 has a molecular weight of 669.86 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85084012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).