(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C34H51N5O7 — CID 167335305

About (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 167335305) has the molecular formula C34H51N5O7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• PubChem CID: 167335305
• Molecular Formula: C34H51N5O7
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.38
• IUPAC Name: (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• SMILES: CC(C)C[C@@H]1OC(=O)CNC(=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/C34H51N5O7/c1-20(2)17-26-33(44)39-16-12-15-25(39)30(41)36-24(18-23-13-10-9-11-14-23)32(43)38(8)29(22(5)6)34(45)37(7)28(21(3)4)31(42)35-19-27(40)46-26/h9-11,13-14,20-22,24-26,28-29H,12,15-19H2,1-8H3,(H,35,42)(H,36,41)/t24-,25-,26-,28-,29-/m0/s1
• InChIKey: GOAWKYSJKMEWRB-PWOFSUAHSA-N
• XLogP: 1.76
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 167335305) is (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is CC(C)C[C@@H]1OC(=O)CNC(=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,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The InChIKey is GOAWKYSJKMEWRB-PWOFSUAHSA-N. The full InChI is InChI=1S/C34H51N5O7/c1-20(2)17-26-33(44)39-16-12-15-25(39)30(41)36-24(18-23-13-10-9-11-14-23)32(43)38(8)29(22(5)6)34(45)37(7)28(21(3)4)31(42)35-19-27(40)46-26/h9-11,13-14,20-22,24-26,28-29H,12,15-19H2,1-8H3,(H,35,42)(H,36,41)/t24-,25-,26-,28-,29-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 641.81 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 167335305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).