(3S,10R,13R,16R,19S)-16-benzyl-11,14-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 163195377

About (3S,10R,13R,16R,19S)-16-benzyl-11,14-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

(3S,10R,13R,16R,19S)-16-benzyl-11,14-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 163195377) has the molecular formula C35H53N5O7 and a molecular weight of 655.84 g/mol. Its IUPAC name is (3S,10R,13R,16R,19S)-16-benzyl-11,14-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: (3S,10R,13R,16R,19S)-16-benzyl-11,14-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: 163195377
• Molecular Formula: C35H53N5O7
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.39
• IUPAC Name: (3S,10R,13R,16R,19S)-16-benzyl-11,14-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)C[C@@H]1OC(=O)CCNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26+,27+,29-,30-/m1/s1
• InChIKey: RTZWJENDDHDLIV-LCFSQTHNSA-N
• XLogP: 2.15
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• 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	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,16R,19S)-16-benzyl-11,14-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 (3S,10R,13R,16R,19S)-16-benzyl-11,14-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 163195377) is (3S,10R,13R,16R,19S)-16-benzyl-11,14-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 (3S,10R,13R,16R,19S)-16-benzyl-11,14-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 (3S,10R,13R,16R,19S)-16-benzyl-11,14-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)C[C@@H]1OC(=O)CCNC(=O)[C@@H](C(C)C)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,10R,13R,16R,19S)-16-benzyl-11,14-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 RTZWJENDDHDLIV-LCFSQTHNSA-N. The full InChI is InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26+,27+,29-,30-/m1/s1.

What are the key properties of (3S,10R,13R,16R,19S)-16-benzyl-11,14-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?

(3S,10R,13R,16R,19S)-16-benzyl-11,14-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 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R,16R,19S)-16-benzyl-11,14-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 163195377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).