(14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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

C34H47N7O5 — CID 137340170

About (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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 137340170) has the molecular formula C34H47N7O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 137340170
• Molecular Formula: C34H47N7O5
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.36
• IUPAC Name: (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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: COc1ccc(CN2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)cc1OC
• InChI: InChI=1S/C34H47N7O5/c1-23(2)32-33-36-24(3)39-41(33)22-31(43)35-16-10-18-40(21-26-14-15-28(45-4)29(20-26)46-5)17-9-13-30(42)37-27(34(44)38-32)19-25-11-7-6-8-12-25/h6-8,11-12,14-15,20,23,27,32H,9-10,13,16-19,21-22H2,1-5H3,(H,35,43)(H,37,42)(H,38,44)/t27-,32+/m1/s1
• InChIKey: VMQOKJWFTFUXMN-ZUKKLESISA-N
• XLogP: 2.95
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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 137340170) is (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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 COc1ccc(CN2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)cc1OC.

What is the InChIKey of (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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 VMQOKJWFTFUXMN-ZUKKLESISA-N. The full InChI is InChI=1S/C34H47N7O5/c1-23(2)32-33-36-24(3)39-41(33)22-31(43)35-16-10-18-40(21-26-14-15-28(45-4)29(20-26)46-5)17-9-13-30(42)37-27(34(44)38-32)19-25-11-7-6-8-12-25/h6-8,11-12,14-15,20,23,27,32H,9-10,13,16-19,21-22H2,1-5H3,(H,35,43)(H,37,42)(H,38,44)/t27-,32+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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 633.79 g/mol, XLogP of 2.95, 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-[(3,4-dimethoxyphenyl)methyl]-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 137340170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).