2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide

C80H100N10O12S — CID 166629816

IUPAC2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
SMILESCOc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)CCC3CCCCC3)CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CCc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1
InChIInChI=1S/C80H100N10O12S/c1-101-68-44-63(45-69(48-68)102-2)47-78(98)89-51-67(43-60-26-14-6-15-27-60)84-73(93)54-88(76(96)38-34-58-22-10-4-11-23-58)50-66(42-59-24-12-5-13-25-59)83-72(92)53-87(75(95)37-33-57-20-8-3-9-21-57)49-65(30-18-19-40-81)85-79(99)64-35-31-62(32-36-64)56-103-41-39-77(97)90(52-71(82)91)80(100)70(86-74(94)55-89)46-61-28-16-7-17-29-61/h4-7,10-17,22-29,31-32,35-36,44-45,48,57,65-67,70H,3,8-9,18-21,30,33-34,37-43,46-47,49-56,81H2,1-2H3,(H2,82,91)(H,83,92)(H,84,93)(H,85,99)(H,86,94)/t65-,66-,67-,70-/m0/s1
InChIKeyLTYLQIADCJWBNS-HXRSGTAXSA-N
MW1425.80 g/mol
LogP7.31
Rot. Bonds22

About 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide

2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide (PubChem CID 166629816) has the molecular formula C80H100N10O12S and a molecular weight of 1425.80 g/mol. Its IUPAC name is 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide.

Molecular Properties

Compound Name2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
PubChem CID166629816
Molecular FormulaC80H100N10O12S
Molecular Weight1425.80 g/mol
Exact Mass1424.72
IUPAC Name2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
SMILESCOc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)CCC3CCCCC3)CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CCc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1
InChIInChI=1S/C80H100N10O12S/c1-101-68-44-63(45-69(48-68)102-2)47-78(98)89-51-67(43-60-26-14-6-15-27-60)84-73(93)54-88(76(96)38-34-58-22-10-4-11-23-58)50-66(42-59-24-12-5-13-25-59)83-72(92)53-87(75(95)37-33-57-20-8-3-9-21-57)49-65(30-18-19-40-81)85-79(99)64-35-31-62(32-36-64)56-103-41-39-77(97)90(52-71(82)91)80(100)70(86-74(94)55-89)46-61-28-16-7-17-29-61/h4-7,10-17,22-29,31-32,35-36,44-45,48,57,65-67,70H,3,8-9,18-21,30,33-34,37-43,46-47,49-56,81H2,1-2H3,(H2,82,91)(H,83,92)(H,84,93)(H,85,99)(H,86,94)/t65-,66-,67-,70-/m0/s1
InChIKeyLTYLQIADCJWBNS-HXRSGTAXSA-N
XLogP7.31
TPSA302.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001425.80
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide with MolForge

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Related Compounds

2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
CID 163196193
2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
CID 166625756
2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
CID 166633065
3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(2-methylpropyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-4-yl]propanoic acid
CID 166636330
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 3882111
N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 3938225
N-(1,2-diphenylethyl)-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4374959
N-(3,3-diphenylpropyl)-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4563464
N-benzhydryl-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 5097916
N-(3,3-diphenylpropyl)-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42743959
3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide
CID 58759181
1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 59297692

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?
The IUPAC name of 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide (CID 166629816) is 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide.
What is the SMILES notation for 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?
The canonical SMILES for 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide is COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)CCC3CCCCC3)CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CCc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1.
What is the InChIKey of 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?
The InChIKey is LTYLQIADCJWBNS-HXRSGTAXSA-N. The full InChI is InChI=1S/C80H100N10O12S/c1-101-68-44-63(45-69(48-68)102-2)47-78(98)89-51-67(43-60-26-14-6-15-27-60)84-73(93)54-88(76(96)38-34-58-22-10-4-11-23-58)50-66(42-59-24-12-5-13-25-59)83-72(92)53-87(75(95)37-33-57-20-8-3-9-21-57)49-65(30-18-19-40-81)85-79(99)64-35-31-62(32-36-64)56-103-41-39-77(97)90(52-71(82)91)80(100)70(86-74(94)55-89)46-61-28-16-7-17-29-61/h4-7,10-17,22-29,31-32,35-36,44-45,48,57,65-67,70H,3,8-9,18-21,30,33-34,37-43,46-47,49-56,81H2,1-2H3,(H2,82,91)(H,83,92)(H,84,93)(H,85,99)(H,86,94)/t65-,66-,67-,70-/m0/s1.
What are the key properties of 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?
2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide has a molecular weight of 1425.80 g/mol, XLogP of 7.31, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide is sourced from PubChem (CID 166629816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).