(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C34H45N7O6 — CID 137339646

About (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137339646) has the molecular formula C34H45N7O6 and a molecular weight of 647.78 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 137339646
• Molecular Formula: C34H45N7O6
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.34
• IUPAC Name: (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: COc1ccccc1OCC(=O)N1CCCNC(=O)Cn2nc(C)nc2[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCC1
• InChI: InChI=1S/C34H45N7O6/c1-23(2)32-33-36-24(3)39-41(33)21-30(43)35-17-11-19-40(31(44)22-47-28-15-9-8-14-27(28)46-4)18-10-16-29(42)37-26(34(45)38-32)20-25-12-6-5-7-13-25/h5-9,12-15,23,26,32H,10-11,16-22H2,1-4H3,(H,35,43)(H,37,42)(H,38,45)/t26-,32+/m1/s1
• InChIKey: QWUZDTLVBRGTLV-DICHSLLOSA-N
• XLogP: 2.34
• TPSA: 156.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The IUPAC name of (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137339646) is (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

What is the SMILES notation for (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is COc1ccccc1OCC(=O)N1CCCNC(=O)Cn2nc(C)nc2[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCC1.

What is the InChIKey of (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The InChIKey is QWUZDTLVBRGTLV-DICHSLLOSA-N. The full InChI is InChI=1S/C34H45N7O6/c1-23(2)32-33-36-24(3)39-41(33)21-30(43)35-17-11-19-40(31(44)22-47-28-15-9-8-14-27(28)46-4)18-10-16-29(42)37-26(34(45)38-32)20-25-12-6-5-7-13-25/h5-9,12-15,23,26,32H,10-11,16-22H2,1-4H3,(H,35,43)(H,37,42)(H,38,45)/t26-,32+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 647.78 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137339646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).