(4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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

C37H48N8O5S2 — CID 135096117

About (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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 135096117) has the molecular formula C37H48N8O5S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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: 135096117
• Molecular Formula: C37H48N8O5S2
• Molecular Weight: 748.98 g/mol
• Exact Mass: 748.32
• IUPAC Name: (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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: Cc1ccc(CN2CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)C2)s1
• InChI: InChI=1S/C37H48N8O5S2/c1-22(2)15-29-35-42-31(21-51-35)34(48)41-30(16-25-17-38-28-10-8-7-9-27(25)28)37(50)44(6)19-32(46)39-24(4)36(49)43(5)13-14-45(20-33(47)40-29)18-26-12-11-23(3)52-26/h7-12,17,21-22,24,29-30,38H,13-16,18-20H2,1-6H3,(H,39,46)(H,40,47)(H,41,48)/t24-,29-,30+/m0/s1
• InChIKey: AXNZVPCCKLCUIJ-QZFRTWIZSA-N
• XLogP: 3.48
• TPSA: 159.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.98
LogP ≤ 5	3.48
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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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 135096117) is (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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 Cc1ccc(CN2CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)C2)s1.

What is the InChIKey of (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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 AXNZVPCCKLCUIJ-QZFRTWIZSA-N. The full InChI is InChI=1S/C37H48N8O5S2/c1-22(2)15-29-35-42-31(21-51-35)34(48)41-30(16-25-17-38-28-10-8-7-9-27(25)28)37(50)44(6)19-32(46)39-24(4)36(49)43(5)13-14-45(20-33(47)40-29)18-26-12-11-23(3)52-26/h7-12,17,21-22,24,29-30,38H,13-16,18-20H2,1-6H3,(H,39,46)(H,40,47)(H,41,48)/t24-,29-,30+/m0/s1.

What are the key properties of (4R,10S,19S)-4-(1H-indol-3-ylmethyl)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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 748.98 g/mol, XLogP of 3.48, 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)-6,10,12-trimethyl-19-(2-methylpropyl)-15-[(5-methylthiophen-2-yl)methyl]-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 135096117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).