(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

C35H53N5O7 — CID 177433267

About (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

(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 (PubChem CID 177433267) has the molecular formula C35H53N5O7 and a molecular weight of 655.84 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177433267
• Molecular Formula: C35H53N5O7
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.39
• IUPAC Name: (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
• SMILES: CC(C)CC1OC(=O)CCNC(=O)C(C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C(C)CCN2C1=O
• InChI: InChI=1S/C35H53N5O7/c1-20(2)18-26-34(45)40-17-15-23(7)30(40)33(44)37-25(19-24-12-10-9-11-13-24)31(42)38-28(21(3)4)35(46)39(8)29(22(5)6)32(43)36-16-14-27(41)47-26/h9-13,20-23,25-26,28-30H,14-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,42)/t23?,25-,26?,28-,29?,30-/m0/s1
• InChIKey: YCGVVPXVWFYGHR-YSRQAOGSSA-N
• XLogP: 2.05
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CC1OC(=O)CCNC(=O)C(C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C(C)CCN2C1=O.

What is the InChIKey of (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?

The InChIKey is YCGVVPXVWFYGHR-YSRQAOGSSA-N. The full InChI is InChI=1S/C35H53N5O7/c1-20(2)18-26-34(45)40-17-15-23(7)30(40)33(44)37-25(19-24-12-10-9-11-13-24)31(42)38-28(21(3)4)35(46)39(8)29(22(5)6)32(43)36-16-14-27(41)47-26/h9-13,20-23,25-26,28-30H,14-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,42)/t23?,25-,26?,28-,29?,30-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 655.84 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177433267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).