(4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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

C41H50N8O6S — CID 135095414

About (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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-(2,3-dihydro-1H-indene-2-carbonyl)-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 135095414) has the molecular formula C41H50N8O6S and a molecular weight of 782.97 g/mol. Its IUPAC name is (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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-(2,3-dihydro-1H-indene-2-carbonyl)-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: 135095414
• Molecular Formula: C41H50N8O6S
• Molecular Weight: 782.97 g/mol
• Exact Mass: 782.36
• IUPAC Name: (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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(C(=O)C2Cc3ccccc3C2)CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc1n2
• InChI: InChI=1S/C41H50N8O6S/c1-24(2)16-32-38-46-34(23-56-38)37(52)45-33(19-29-20-42-31-13-9-8-12-30(29)31)41(55)48(5)21-35(50)43-25(3)39(53)47(4)14-15-49(22-36(51)44-32)40(54)28-17-26-10-6-7-11-27(26)18-28/h6-13,20,23-25,28,32-33,42H,14-19,21-22H2,1-5H3,(H,43,50)(H,44,51)(H,45,52)/t25-,32-,33+/m0/s1
• InChIKey: YOCDTXLEUOLZQK-DZMJNENTSA-N
• XLogP: 2.85
• TPSA: 176.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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-(2,3-dihydro-1H-indene-2-carbonyl)-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 135095414) is (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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-(2,3-dihydro-1H-indene-2-carbonyl)-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-(2,3-dihydro-1H-indene-2-carbonyl)-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(C(=O)C2Cc3ccccc3C2)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-(2,3-dihydro-1H-indene-2-carbonyl)-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 YOCDTXLEUOLZQK-DZMJNENTSA-N. The full InChI is InChI=1S/C41H50N8O6S/c1-24(2)16-32-38-46-34(23-56-38)37(52)45-33(19-29-20-42-31-13-9-8-12-30(29)31)41(55)48(5)21-35(50)43-25(3)39(53)47(4)14-15-49(22-36(51)44-32)40(54)28-17-26-10-6-7-11-27(26)18-28/h6-13,20,23-25,28,32-33,42H,14-19,21-22H2,1-5H3,(H,43,50)(H,44,51)(H,45,52)/t25-,32-,33+/m0/s1.

What are the key properties of (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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-(2,3-dihydro-1H-indene-2-carbonyl)-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 782.97 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,19S)-15-(2,3-dihydro-1H-indene-2-carbonyl)-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 135095414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).