N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide

C43H60N8O8 — CID 135114751

About N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide

N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide (PubChem CID 135114751) has the molecular formula C43H60N8O8 and a molecular weight of 817.00 g/mol. Its IUPAC name is N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide
• PubChem CID: 135114751
• Molecular Formula: C43H60N8O8
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.45
• IUPAC Name: N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)CCCNC(C)=O)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C43H60N8O8/c1-25(2)19-34-42(57)49-35(20-29-14-16-31(59-7)17-15-29)41(56)46-27(5)40(55)50-37(26(3)4)23-51(39(54)13-10-18-44-28(6)52)24-38(53)47-36(43(58)48-34)21-30-22-45-33-12-9-8-11-32(30)33/h8-9,11-12,14-17,22,25-27,34-37,45H,10,13,18-21,23-24H2,1-7H3,(H,44,52)(H,46,56)(H,47,53)(H,48,58)(H,49,57)(H,50,55)/t27-,34+,35+,36-,37-/m1/s1
• InChIKey: MPESEOANEANFLD-SLCUOWJHSA-N
• XLogP: 1.87
• TPSA: 219.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.00
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide?

The IUPAC name of N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide (CID 135114751) is N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide.

What is the SMILES notation for N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide?

The canonical SMILES for N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)CCCNC(C)=O)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1.

What is the InChIKey of N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide?

The InChIKey is MPESEOANEANFLD-SLCUOWJHSA-N. The full InChI is InChI=1S/C43H60N8O8/c1-25(2)19-34-42(57)49-35(20-29-14-16-31(59-7)17-15-29)41(56)46-27(5)40(55)50-37(26(3)4)23-51(39(54)13-10-18-44-28(6)52)24-38(53)47-36(43(58)48-34)21-30-22-45-33-12-9-8-11-32(30)33/h8-9,11-12,14-17,22,25-27,34-37,45H,10,13,18-21,23-24H2,1-7H3,(H,44,52)(H,46,56)(H,47,53)(H,48,58)(H,49,57)(H,50,55)/t27-,34+,35+,36-,37-/m1/s1.

What are the key properties of N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide?

N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide has a molecular weight of 817.00 g/mol, XLogP of 1.87, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 135114751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).