(3S,6S,16S,19S)-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 10930574

IUPAC(3S,6S,16S,19S)-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
SMILESCCCC1OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](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)/t29-,30-,31-,32?,34-/m0/s1
InChIKeyHGABVVDKSKHSGK-AILSMDFESA-N
MW717.91 g/mol
LogP3.13
Rot. Bonds7

About (3S,6S,16S,19S)-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

(3S,6S,16S,19S)-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 10930574) has the molecular formula C40H55N5O7 and a molecular weight of 717.91 g/mol. Its IUPAC name is (3S,6S,16S,19S)-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 Name(3S,6S,16S,19S)-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 CID10930574
Molecular FormulaC40H55N5O7
Molecular Weight717.91 g/mol
Exact Mass717.41
IUPAC Name(3S,6S,16S,19S)-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
SMILESCCCC1OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](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)/t29-,30-,31-,32?,34-/m0/s1
InChIKeyHGABVVDKSKHSGK-AILSMDFESA-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 (3S,6S,16S,19S)-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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Frequently Asked Questions

What is the IUPAC name of (3S,6S,16S,19S)-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 (3S,6S,16S,19S)-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 10930574) is (3S,6S,16S,19S)-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 (3S,6S,16S,19S)-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 (3S,6S,16S,19S)-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@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C.
What is the InChIKey of (3S,6S,16S,19S)-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-AILSMDFESA-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)/t29-,30-,31-,32?,34-/m0/s1.
What are the key properties of (3S,6S,16S,19S)-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?
(3S,6S,16S,19S)-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 (3S,6S,16S,19S)-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 10930574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).