(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

C41H57N5O7 — CID 10395171

IUPAC(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
SMILESCC(C)C[C@@H]1OC(=O)CCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C41H57N5O7/c1-27(2)24-34-40(51)46-23-15-20-32(46)38(49)43-31(25-29-16-9-7-10-17-29)39(50)45(6)36(28(3)4)41(52)44(5)33(26-30-18-11-8-12-19-30)37(48)42-22-14-13-21-35(47)53-34/h7-12,16-19,27-28,31-34,36H,13-15,20-26H2,1-6H3,(H,42,48)(H,43,49)/t31-,32-,33-,34-,36-/m0/s1
InChIKeyLBIZSPIYLQJQFV-NRYNYGQJSA-N
MW731.94 g/mol
LogP3.52
Rot. Bonds7

About (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (PubChem CID 10395171) has the molecular formula C41H57N5O7 and a molecular weight of 731.94 g/mol. Its IUPAC name is (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.

Molecular Properties

Compound Name(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
PubChem CID10395171
Molecular FormulaC41H57N5O7
Molecular Weight731.94 g/mol
Exact Mass731.43
IUPAC Name(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
SMILESCC(C)C[C@@H]1OC(=O)CCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C41H57N5O7/c1-27(2)24-34-40(51)46-23-15-20-32(46)38(49)43-31(25-29-16-9-7-10-17-29)39(50)45(6)36(28(3)4)41(52)44(5)33(26-30-18-11-8-12-19-30)37(48)42-22-14-13-21-35(47)53-34/h7-12,16-19,27-28,31-34,36H,13-15,20-26H2,1-6H3,(H,42,48)(H,43,49)/t31-,32-,33-,34-,36-/m0/s1
InChIKeyLBIZSPIYLQJQFV-NRYNYGQJSA-N
XLogP3.52
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.94
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
The IUPAC name of (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (CID 10395171) is (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.
What is the SMILES notation for (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
The canonical SMILES for (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is CC(C)C[C@@H]1OC(=O)CCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
The InChIKey is LBIZSPIYLQJQFV-NRYNYGQJSA-N. The full InChI is InChI=1S/C41H57N5O7/c1-27(2)24-34-40(51)46-23-15-20-32(46)38(49)43-31(25-29-16-9-7-10-17-29)39(50)45(6)36(28(3)4)41(52)44(5)33(26-30-18-11-8-12-19-30)37(48)42-22-14-13-21-35(47)53-34/h7-12,16-19,27-28,31-34,36H,13-15,20-26H2,1-6H3,(H,42,48)(H,43,49)/t31-,32-,33-,34-,36-/m0/s1.
What are the key properties of (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone has a molecular weight of 731.94 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is sourced from PubChem (CID 10395171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).