(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C40H52N8O8 — CID 10350241

About (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 10350241) has the molecular formula C40H52N8O8 and a molecular weight of 772.90 g/mol. Its IUPAC name is (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 10350241
• Molecular Formula: C40H52N8O8
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.39
• IUPAC Name: (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)CNC1=O
• InChI: InChI=1S/C40H52N8O8/c1-23(2)35-38(54)44-21-32(49)45-29(17-24-12-14-26(15-13-24)56-40(3,4)5)36(52)42-20-33(50)46-30(18-25-19-41-28-10-7-6-9-27(25)28)39(55)48-16-8-11-31(48)37(53)43-22-34(51)47-35/h6-7,9-10,12-15,19,23,29-31,35,41H,8,11,16-18,20-22H2,1-5H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)/t29-,30-,31-,35-/m0/s1
• InChIKey: GEUTULBNCCZHKU-DDWAFBAVSA-N
• XLogP: 0.59
• TPSA: 219.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 10350241) is (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)CNC1=O.

What is the InChIKey of (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The InChIKey is GEUTULBNCCZHKU-DDWAFBAVSA-N. The full InChI is InChI=1S/C40H52N8O8/c1-23(2)35-38(54)44-21-32(49)45-29(17-24-12-14-26(15-13-24)56-40(3,4)5)36(52)42-20-33(50)46-30(18-25-19-41-28-10-7-6-9-27(25)28)39(55)48-16-8-11-31(48)37(53)43-22-34(51)47-35/h6-7,9-10,12-15,19,23,29-31,35,41H,8,11,16-18,20-22H2,1-5H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)/t29-,30-,31-,35-/m0/s1.

What are the key properties of (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 772.90 g/mol, XLogP of 0.59, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 10350241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).