(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C37H51N7O8 — CID 137345319

About (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137345319) has the molecular formula C37H51N7O8 and a molecular weight of 721.86 g/mol. Its IUPAC name is (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 137345319
• Molecular Formula: C37H51N7O8
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.38
• IUPAC Name: (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CCCN(Cc2cc(OC)c3c(c2)OCO3)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
• InChI: InChI=1S/C37H51N7O8/c1-7-23(2)34-37(47)39-24(3)36-40-31(19-25-11-12-27(48-4)28(16-25)49-5)42-44(36)21-33(46)38-13-9-15-43(14-8-10-32(45)41-34)20-26-17-29(50-6)35-30(18-26)51-22-52-35/h11-12,16-18,23-24,34H,7-10,13-15,19-22H2,1-6H3,(H,38,46)(H,39,47)(H,41,45)/t23-,24+,34-/m0/s1
• InChIKey: OZUHYFBWOFNLDG-KZFQQWRHSA-N
• XLogP: 3.13
• TPSA: 167.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The IUPAC name of (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137345319) is (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-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 (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is CC[C@H](C)[C@@H]1NC(=O)CCCN(Cc2cc(OC)c3c(c2)OCO3)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O.

What is the InChIKey of (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The InChIKey is OZUHYFBWOFNLDG-KZFQQWRHSA-N. The full InChI is InChI=1S/C37H51N7O8/c1-7-23(2)34-37(47)39-24(3)36-40-31(19-25-11-12-27(48-4)28(16-25)49-5)42-44(36)21-33(46)38-13-9-15-43(14-8-10-32(45)41-34)20-26-17-29(50-6)35-30(18-26)51-22-52-35/h11-12,16-18,23-24,34H,7-10,13-15,19-22H2,1-6H3,(H,38,46)(H,39,47)(H,41,45)/t23-,24+,34-/m0/s1.

What are the key properties of (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 721.86 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137345319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).