(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C42H54N8O8 — CID 135093461

About (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 135093461) has the molecular formula C42H54N8O8 and a molecular weight of 798.94 g/mol. Its IUPAC name is (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 135093461
• Molecular Formula: C42H54N8O8
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.41
• IUPAC Name: (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)c3ncoc3C)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C42H54N8O8/c1-23(2)16-32-40(54)48-33(17-27-12-14-29(57-7)15-13-27)39(53)45-25(5)38(52)49-35(24(3)4)20-50(42(56)37-26(6)58-22-44-37)21-36(51)46-34(41(55)47-32)18-28-19-43-31-11-9-8-10-30(28)31/h8-15,19,22-25,32-35,43H,16-18,20-21H2,1-7H3,(H,45,53)(H,46,51)(H,47,55)(H,48,54)(H,49,52)/t25-,32+,33+,34-,35-/m1/s1
• InChIKey: LMOAACDQIKPRIX-NYHWNOQPSA-N
• XLogP: 2.56
• TPSA: 216.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 135093461) is (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)c3ncoc3C)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1.

What is the InChIKey of (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is LMOAACDQIKPRIX-NYHWNOQPSA-N. The full InChI is InChI=1S/C42H54N8O8/c1-23(2)16-32-40(54)48-33(17-27-12-14-29(57-7)15-13-27)39(53)45-25(5)38(52)49-35(24(3)4)20-50(42(56)37-26(6)58-22-44-37)21-36(51)46-34(41(55)47-32)18-28-19-43-31-11-9-8-10-30(28)31/h8-15,19,22-25,32-35,43H,16-18,20-21H2,1-7H3,(H,45,53)(H,46,51)(H,47,55)(H,48,54)(H,49,52)/t25-,32+,33+,34-,35-/m1/s1.

What are the key properties of (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 798.94 g/mol, XLogP of 2.56, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 135093461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).