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

C73H98N10O11S — CID 163196193

IUPAC2-[(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
SMILESCOc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CC3CC3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)Cc3ccc4ccccc4c3)CC(=O)N[C@@H](CC(C)C)C2)cc(OC)c1
InChIInChI=1S/C73H98N10O11S/c1-49(2)30-60-41-80(44-65(75)84)69(88)27-29-95-48-53-21-25-57(26-22-53)73(92)79-59(18-12-13-28-74)40-81(71(90)37-54-23-24-56-16-10-11-17-58(56)32-54)45-66(85)77-61(31-50(3)4)42-82(72(91)38-55-34-63(93-5)39-64(35-55)94-6)47-68(87)78-62(33-51-14-8-7-9-15-51)43-83(46-67(86)76-60)70(89)36-52-19-20-52/h7-11,14-17,21-26,32,34-35,39,49-50,52,59-62H,12-13,18-20,27-31,33,36-38,40-48,74H2,1-6H3,(H2,75,84)(H,76,86)(H,77,85)(H,78,87)(H,79,92)/t59-,60-,61-,62-/m0/s1
InChIKeyDIYZJKYZUDXFDG-YYHFWCTESA-N
MW1323.71 g/mol
LogP6.60
Rot. Bonds20

About 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

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 (PubChem CID 163196193) has the molecular formula C73H98N10O11S and a molecular weight of 1323.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163196193
Molecular FormulaC73H98N10O11S
Molecular Weight1323.71 g/mol
Exact Mass1322.71
IUPAC Name2-[(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
SMILESCOc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CC3CC3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)Cc3ccc4ccccc4c3)CC(=O)N[C@@H](CC(C)C)C2)cc(OC)c1
InChIInChI=1S/C73H98N10O11S/c1-49(2)30-60-41-80(44-65(75)84)69(88)27-29-95-48-53-21-25-57(26-22-53)73(92)79-59(18-12-13-28-74)40-81(71(90)37-54-23-24-56-16-10-11-17-58(56)32-54)45-66(85)77-61(31-50(3)4)42-82(72(91)38-55-34-63(93-5)39-64(35-55)94-6)47-68(87)78-62(33-51-14-8-7-9-15-51)43-83(46-67(86)76-60)70(89)36-52-19-20-52/h7-11,14-17,21-26,32,34-35,39,49-50,52,59-62H,12-13,18-20,27-31,33,36-38,40-48,74H2,1-6H3,(H2,75,84)(H,76,86)(H,77,85)(H,78,87)(H,79,92)/t59-,60-,61-,62-/m0/s1
InChIKeyDIYZJKYZUDXFDG-YYHFWCTESA-N
XLogP6.60
TPSA285.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.71
LogP ≤ 56.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-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 166628875
2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-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 166632688
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
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
[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
CID 11377498
N-[2-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-2-oxoethyl]naphthalene-2-carboxamide
CID 18936473
3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
CID 58782844
3,4,5-trimethoxy-N-[(2R)-1-[methyl-[(2S)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
CID 58782848
(1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 59966316
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966317
(1S,3S)-1-benzyl-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966326
[3-[2-[(1-Amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
CID 69099556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CC3CC3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)Cc3ccc4ccccc4c3)CC(=O)N[C@@H](CC(C)C)C2)cc(OC)c1.
What is the InChIKey of 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?
The InChIKey is DIYZJKYZUDXFDG-YYHFWCTESA-N. The full InChI is InChI=1S/C73H98N10O11S/c1-49(2)30-60-41-80(44-65(75)84)69(88)27-29-95-48-53-21-25-57(26-22-53)73(92)79-59(18-12-13-28-74)40-81(71(90)37-54-23-24-56-16-10-11-17-58(56)32-54)45-66(85)77-61(31-50(3)4)42-82(72(91)38-55-34-63(93-5)39-64(35-55)94-6)47-68(87)78-62(33-51-14-8-7-9-15-51)43-83(46-67(86)76-60)70(89)36-52-19-20-52/h7-11,14-17,21-26,32,34-35,39,49-50,52,59-62H,12-13,18-20,27-31,33,36-38,40-48,74H2,1-6H3,(H2,75,84)(H,76,86)(H,77,85)(H,78,87)(H,79,92)/t59-,60-,61-,62-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1323.71 g/mol, XLogP of 6.60, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163196193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).