(4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

C34H46N8O7S — CID 135091225

About (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

(4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (PubChem CID 135091225) has the molecular formula C34H46N8O7S and a molecular weight of 710.86 g/mol. Its IUPAC name is (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

Molecular Properties

• Compound Name: (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• PubChem CID: 135091225
• Molecular Formula: C34H46N8O7S
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.32
• IUPAC Name: (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• SMILES: COCC(=O)N1CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)C1
• InChI: InChI=1S/C34H46N8O7S/c1-20(2)13-25-32-39-27(19-50-32)31(46)38-26(14-22-15-35-24-10-8-7-9-23(22)24)34(48)41(5)16-28(43)36-21(3)33(47)40(4)11-12-42(17-29(44)37-25)30(45)18-49-6/h7-10,15,19-21,25-26,35H,11-14,16-18H2,1-6H3,(H,36,43)(H,37,44)(H,38,46)/t21-,25-,26+/m0/s1
• InChIKey: UNJPLIFERYCATD-OUIFVKKZSA-N
• XLogP: 1.08
• TPSA: 186.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The IUPAC name of (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (CID 135091225) is (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

What is the SMILES notation for (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The canonical SMILES for (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is COCC(=O)N1CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)C1.

What is the InChIKey of (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The InChIKey is UNJPLIFERYCATD-OUIFVKKZSA-N. The full InChI is InChI=1S/C34H46N8O7S/c1-20(2)13-25-32-39-27(19-50-32)31(46)38-26(14-22-15-35-24-10-8-7-9-23(22)24)34(48)41(5)16-28(43)36-21(3)33(47)40(4)11-12-42(17-29(44)37-25)30(45)18-49-6/h7-10,15,19-21,25-26,35H,11-14,16-18H2,1-6H3,(H,36,43)(H,37,44)(H,38,46)/t21-,25-,26+/m0/s1.

What are the key properties of (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

(4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone has a molecular weight of 710.86 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-15-(2-methoxyacetyl)-6,10,12-trimethyl-19-(2-methylpropyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is sourced from PubChem (CID 135091225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).