3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide

C36H56N8O9 — CID 50900680

IUPAC3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-/t21-,23-,25+,26-,27-,30-,31-/m0/s1
InChIKeyHJKXQQVDTIEFDD-FAVUQDIBSA-N
MW744.89 g/mol
LogP-1.07
Rot. Bonds11

About 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide

3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide (PubChem CID 50900680) has the molecular formula C36H56N8O9 and a molecular weight of 744.89 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide
PubChem CID50900680
Molecular FormulaC36H56N8O9
Molecular Weight744.89 g/mol
Exact Mass744.42
IUPAC Name3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-/t21-,23-,25+,26-,27-,30-,31-/m0/s1
InChIKeyHJKXQQVDTIEFDD-FAVUQDIBSA-N
XLogP-1.07
TPSA270.51 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 5-1.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?
The IUPAC name of 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide (CID 50900680) is 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide.
What is the SMILES notation for 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?
The canonical SMILES for 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?
The InChIKey is HJKXQQVDTIEFDD-FAVUQDIBSA-N. The full InChI is InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-/t21-,23-,25+,26-,27-,30-,31-/m0/s1.
What are the key properties of 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?
3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide has a molecular weight of 744.89 g/mol, XLogP of -1.07, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide is sourced from PubChem (CID 50900680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).