(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

C36H55N5O7 — CID 95224146

IUPAC(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
SMILESCC(C)C[C@H]1OC(=O)[C@@H]2[C@@H](C)CCN2C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O
InChIInChI=1S/C36H55N5O7/c1-21(2)19-27-34(45)40(9)30(23(5)6)35(46)39(8)29(22(3)4)33(44)38-26(20-25-13-11-10-12-14-25)32(43)37-17-15-28(42)41-18-16-24(7)31(41)36(47)48-27/h10-14,21-24,26-27,29-31H,15-20H2,1-9H3,(H,37,43)(H,38,44)/t24-,26+,27+,29?,30+,31-/m0/s1
InChIKeyUCLZXGHPVJMYSQ-RHJBZLJJSA-N
MW669.86 g/mol
LogP2.39
Rot. Bonds6

About (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

(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 (PubChem CID 95224146) has the molecular formula C36H55N5O7 and a molecular weight of 669.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95224146
Molecular FormulaC36H55N5O7
Molecular Weight669.86 g/mol
Exact Mass669.41
IUPAC Name(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
SMILESCC(C)C[C@H]1OC(=O)[C@@H]2[C@@H](C)CCN2C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O
InChIInChI=1S/C36H55N5O7/c1-21(2)19-27-34(45)40(9)30(23(5)6)35(46)39(8)29(22(3)4)33(44)38-26(20-25-13-11-10-12-14-25)32(43)37-17-15-28(42)41-18-16-24(7)31(41)36(47)48-27/h10-14,21-24,26-27,29-31H,15-20H2,1-9H3,(H,37,43)(H,38,44)/t24-,26+,27+,29?,30+,31-/m0/s1
InChIKeyUCLZXGHPVJMYSQ-RHJBZLJJSA-N
XLogP2.39
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.86
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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
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
(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
(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
(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
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
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3R,10S,13S,16S,19S,20S)-13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 11995369
(3R,6R,9R,12S,15S)-9-benzhydryl-6-benzyl-1-methyl-3,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 118709211
(3R,6S,9S,12S,15R)-9-benzyl-3-(hydroxymethyl)-1-methyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019560
(3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 95224350

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1OC(=O)[C@@H]2[C@@H](C)CCN2C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O.
What is the InChIKey of (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?
The InChIKey is UCLZXGHPVJMYSQ-RHJBZLJJSA-N. The full InChI is InChI=1S/C36H55N5O7/c1-21(2)19-27-34(45)40(9)30(23(5)6)35(46)39(8)29(22(3)4)33(44)38-26(20-25-13-11-10-12-14-25)32(43)37-17-15-28(42)41-18-16-24(7)31(41)36(47)48-27/h10-14,21-24,26-27,29-31H,15-20H2,1-9H3,(H,37,43)(H,38,44)/t24-,26+,27+,29?,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 669.86 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95224146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).