(4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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

C38H48N8O5S — CID 135112571

About (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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)-15-benzyl-4-(1H-indol-3-ylmethyl)-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 135112571) has the molecular formula C38H48N8O5S and a molecular weight of 728.92 g/mol. Its IUPAC name is (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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)-15-benzyl-4-(1H-indol-3-ylmethyl)-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: 135112571
• Molecular Formula: C38H48N8O5S
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.35
• IUPAC Name: (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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: CC(C)C[C@@H]1NC(=O)CN(Cc2ccccc2)CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc1n2
• InChI: InChI=1S/C38H48N8O5S/c1-24(2)17-30-36-43-32(23-52-36)35(49)42-31(18-27-19-39-29-14-10-9-13-28(27)29)38(51)45(5)21-33(47)40-25(3)37(50)44(4)15-16-46(22-34(48)41-30)20-26-11-7-6-8-12-26/h6-14,19,23-25,30-31,39H,15-18,20-22H2,1-5H3,(H,40,47)(H,41,48)(H,42,49)/t25-,30-,31+/m0/s1
• InChIKey: KKEUFNZRVMIGCV-LGXAAPQCSA-N
• XLogP: 3.11
• TPSA: 159.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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)-15-benzyl-4-(1H-indol-3-ylmethyl)-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 135112571) is (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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)-15-benzyl-4-(1H-indol-3-ylmethyl)-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)-15-benzyl-4-(1H-indol-3-ylmethyl)-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 CC(C)C[C@@H]1NC(=O)CN(Cc2ccccc2)CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc1n2.

What is the InChIKey of (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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 KKEUFNZRVMIGCV-LGXAAPQCSA-N. The full InChI is InChI=1S/C38H48N8O5S/c1-24(2)17-30-36-43-32(23-52-36)35(49)42-31(18-27-19-39-29-14-10-9-13-28(27)29)38(51)45(5)21-33(47)40-25(3)37(50)44(4)15-16-46(22-34(48)41-30)20-26-11-7-6-8-12-26/h6-14,19,23-25,30-31,39H,15-18,20-22H2,1-5H3,(H,40,47)(H,41,48)(H,42,49)/t25-,30-,31+/m0/s1.

What are the key properties of (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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)-15-benzyl-4-(1H-indol-3-ylmethyl)-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 728.92 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,19S)-15-benzyl-4-(1H-indol-3-ylmethyl)-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 135112571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).