(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

C31H47N3O7 — CID 15978356

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O
InChIInChI=1S/C31H47N3O7/c1-19(2)15-23-31(39)41-26(17-21(5)6)30(38)34(7)24(18-22-11-9-8-10-12-22)28(36)32-14-13-27(35)40-25(16-20(3)4)29(37)33-23/h8-12,19-21,23-26H,13-18H2,1-7H3,(H,32,36)(H,33,37)/t23-,24+,25+,26-/m0/s1
InChIKeyHHNHRFWUTDSIPH-QUMGSSFMSA-N
MW573.73 g/mol
LogP3.02
Rot. Bonds8

About (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

(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 (PubChem CID 15978356) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15978356
Molecular FormulaC31H47N3O7
Molecular Weight573.73 g/mol
Exact Mass573.34
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O
InChIInChI=1S/C31H47N3O7/c1-19(2)15-23-31(39)41-26(17-21(5)6)30(38)34(7)24(18-22-11-9-8-10-12-22)28(36)32-14-13-27(35)40-25(16-20(3)4)29(37)33-23/h8-12,19-21,23-26H,13-18H2,1-7H3,(H,32,36)(H,33,37)/t23-,24+,25+,26-/m0/s1
InChIKeyHHNHRFWUTDSIPH-QUMGSSFMSA-N
XLogP3.02
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.73
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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)-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
(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,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
(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
(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
(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
(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
(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
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(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O.
What is the InChIKey of (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?
The InChIKey is HHNHRFWUTDSIPH-QUMGSSFMSA-N. The full InChI is InChI=1S/C31H47N3O7/c1-19(2)15-23-31(39)41-26(17-21(5)6)30(38)34(7)24(18-22-11-9-8-10-12-22)28(36)32-14-13-27(35)40-25(16-20(3)4)29(37)33-23/h8-12,19-21,23-26H,13-18H2,1-7H3,(H,32,36)(H,33,37)/t23-,24+,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.73 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15978356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).