(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone

C41H55N5O7 — CID 10509145

IUPAC(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
SMILESCC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)/t30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyGWGKNTICBPKKKW-LBBUGJAGSA-N
MW729.92 g/mol
LogP3.27
Rot. Bonds8

About (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone

(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone (PubChem CID 10509145) has the molecular formula C41H55N5O7 and a molecular weight of 729.92 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
PubChem CID10509145
Molecular FormulaC41H55N5O7
Molecular Weight729.92 g/mol
Exact Mass729.41
IUPAC Name(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
SMILESCC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)/t30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyGWGKNTICBPKKKW-LBBUGJAGSA-N
XLogP3.27
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.92
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone?
The IUPAC name of (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone (CID 10509145) is (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone.
What is the SMILES notation for (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone?
The canonical SMILES for (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone is CC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone?
The InChIKey is GWGKNTICBPKKKW-LBBUGJAGSA-N. The full InChI is InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)/t30-,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone?
(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone has a molecular weight of 729.92 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone is sourced from PubChem (CID 10509145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).