3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

C40H55N5O7 — CID 85320207

IUPAC3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
SMILESCCCC1OC(=O)CNC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C40H55N5O7/c1-8-16-32-40(4,5)39(51)42-34(26(2)3)38(50)44(7)31(24-28-19-13-10-14-20-28)37(49)45-22-15-21-29(45)36(48)43(6)30(23-27-17-11-9-12-18-27)35(47)41-25-33(46)52-32/h9-14,17-20,26,29-32,34H,8,15-16,21-25H2,1-7H3,(H,41,47)(H,42,51)
InChIKeyHGABVVDKSKHSGK-UHFFFAOYSA-N
MW717.91 g/mol
LogP3.13
Rot. Bonds7

About 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (PubChem CID 85320207) has the molecular formula C40H55N5O7 and a molecular weight of 717.91 g/mol. Its IUPAC name is 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.

Molecular Properties

Compound Name3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
PubChem CID85320207
Molecular FormulaC40H55N5O7
Molecular Weight717.91 g/mol
Exact Mass717.41
IUPAC Name3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
SMILESCCCC1OC(=O)CNC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C40H55N5O7/c1-8-16-32-40(4,5)39(51)42-34(26(2)3)38(50)44(7)31(24-28-19-13-10-14-20-28)37(49)45-22-15-21-29(45)36(48)43(6)30(23-27-17-11-9-12-18-27)35(47)41-25-33(46)52-32/h9-14,17-20,26,29-32,34H,8,15-16,21-25H2,1-7H3,(H,41,47)(H,42,51)
InChIKeyHGABVVDKSKHSGK-UHFFFAOYSA-N
XLogP3.13
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.91
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone with MolForge

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Launch Full Analysis

Related Compounds

3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
CID 75972068
(3S,6S,10S,13R,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
CID 163114090
(3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 54597438
(3S,6S,9S,13S,19S,22S)-6-benzyl-3-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9,19-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 54597439
(3S,6S,9S,13S,19S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 3012490
(6S,9S,13S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 51360492
(3S,6S,9S,13S,19S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-enyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 3012491
(3R,6S,9R,13S,19S,22S)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 163051615
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
(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,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 71591638
(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 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
The IUPAC name of 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (CID 85320207) is 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.
What is the SMILES notation for 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
The canonical SMILES for 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is CCCC1OC(=O)CNC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C.
What is the InChIKey of 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
The InChIKey is HGABVVDKSKHSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O7/c1-8-16-32-40(4,5)39(51)42-34(26(2)3)38(50)44(7)31(24-28-19-13-10-14-20-28)37(49)45-22-15-21-29(45)36(48)43(6)30(23-27-17-11-9-12-18-27)35(47)41-25-33(46)52-32/h9-14,17-20,26,29-32,34H,8,15-16,21-25H2,1-7H3,(H,41,47)(H,42,51).
What are the key properties of 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone has a molecular weight of 717.91 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dibenzyl-4,9,9,17-tetramethyl-6-propan-2-yl-10-propyl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is sourced from PubChem (CID 85320207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).