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

C43H53N11O7 — CID 135118850

About (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 135118850) has the molecular formula C43H53N11O7 and a molecular weight of 835.97 g/mol. Its IUPAC name is (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 135118850
• Molecular Formula: C43H53N11O7
• Molecular Weight: 835.97 g/mol
• Exact Mass: 835.41
• IUPAC Name: (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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)c3nc4ncccn4n3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C43H53N11O7/c1-24(2)18-32-40(58)49-33(19-27-12-14-29(61-6)15-13-27)39(57)46-26(5)38(56)50-35(25(3)4)22-53(42(60)37-51-43-44-16-9-17-54(43)52-37)23-36(55)47-34(41(59)48-32)20-28-21-45-31-11-8-7-10-30(28)31/h7-17,21,24-26,32-35,45H,18-20,22-23H2,1-6H3,(H,46,57)(H,47,55)(H,48,59)(H,49,58)(H,50,56)/t26-,32+,33+,34-,35-/m1/s1
• InChIKey: JSFYVIUCXTZXEW-LDTKWQAYSA-N
• XLogP: 1.70
• TPSA: 233.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.97
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 135118850) is (3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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)c3nc4ncccn4n3)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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is JSFYVIUCXTZXEW-LDTKWQAYSA-N. The full InChI is InChI=1S/C43H53N11O7/c1-24(2)18-32-40(58)49-33(19-27-12-14-29(61-6)15-13-27)39(57)46-26(5)38(56)50-35(25(3)4)22-53(42(60)37-51-43-44-16-9-17-54(43)52-37)23-36(55)47-34(41(59)48-32)20-28-21-45-31-11-8-7-10-30(28)31/h7-17,21,24-26,32-35,45H,18-20,22-23H2,1-6H3,(H,46,57)(H,47,55)(H,48,59)(H,49,58)(H,50,56)/t26-,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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 835.97 g/mol, XLogP of 1.70, 9 rotatable bonds, 6 hydrogen bond donors, and 11 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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 135118850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).