4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid

C57H73N9O15S — CID 166625342

IUPAC4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid
SMILESC[C@H]1CN(C(=O)CCC(=O)O)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](C)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CC2CC2)CC(=O)N1
InChIInChI=1S/C57H73N9O15S/c1-36-26-63(51(71)17-19-56(77)78)32-50(70)62-44(22-38-6-4-3-5-7-38)29-65(30-47(58)67)52(72)20-21-82-34-40-10-13-42(14-11-40)57(79)60-37(2)27-64(54(74)25-41-12-16-45-46(23-41)81-35-80-45)33-49(69)61-43(15-18-55(75)76)28-66(31-48(68)59-36)53(73)24-39-8-9-39/h3-7,10-14,16,23,36-37,39,43-44H,8-9,15,17-22,24-35H2,1-2H3,(H2,58,67)(H,59,68)(H,60,79)(H,61,69)(H,62,70)(H,75,76)(H,77,78)/t36-,37-,43-,44-/m0/s1
InChIKeyTWNJOVXTWMGAKG-DFJZHWIQSA-N
MW1156.33 g/mol
LogP1.46
Rot. Bonds14

About 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid

4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid (PubChem CID 166625342) has the molecular formula C57H73N9O15S and a molecular weight of 1156.33 g/mol. Its IUPAC name is 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid
PubChem CID166625342
Molecular FormulaC57H73N9O15S
Molecular Weight1156.33 g/mol
Exact Mass1155.49
IUPAC Name4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid
SMILESC[C@H]1CN(C(=O)CCC(=O)O)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](C)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CC2CC2)CC(=O)N1
InChIInChI=1S/C57H73N9O15S/c1-36-26-63(51(71)17-19-56(77)78)32-50(70)62-44(22-38-6-4-3-5-7-38)29-65(30-47(58)67)52(72)20-21-82-34-40-10-13-42(14-11-40)57(79)60-37(2)27-64(54(74)25-41-12-16-45-46(23-41)81-35-80-45)33-49(69)61-43(15-18-55(75)76)28-66(31-48(68)59-36)53(73)24-39-8-9-39/h3-7,10-14,16,23,36-37,39,43-44H,8-9,15,17-22,24-35H2,1-2H3,(H2,58,67)(H,59,68)(H,60,79)(H,61,69)(H,62,70)(H,75,76)(H,77,78)/t36-,37-,43-,44-/m0/s1
InChIKeyTWNJOVXTWMGAKG-DFJZHWIQSA-N
XLogP1.46
TPSA333.79 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.33
LogP ≤ 51.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid (CID 166625342) is 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid is C[C@H]1CN(C(=O)CCC(=O)O)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](C)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CC2CC2)CC(=O)N1.
What is the InChIKey of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid?
The InChIKey is TWNJOVXTWMGAKG-DFJZHWIQSA-N. The full InChI is InChI=1S/C57H73N9O15S/c1-36-26-63(51(71)17-19-56(77)78)32-50(70)62-44(22-38-6-4-3-5-7-38)29-65(30-47(58)67)52(72)20-21-82-34-40-10-13-42(14-11-40)57(79)60-37(2)27-64(54(74)25-41-12-16-45-46(23-41)81-35-80-45)33-49(69)61-43(15-18-55(75)76)28-66(31-48(68)59-36)53(73)24-39-8-9-39/h3-7,10-14,16,23,36-37,39,43-44H,8-9,15,17-22,24-35H2,1-2H3,(H2,58,67)(H,59,68)(H,60,79)(H,61,69)(H,62,70)(H,75,76)(H,77,78)/t36-,37-,43-,44-/m0/s1.
What are the key properties of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid?
4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid has a molecular weight of 1156.33 g/mol, XLogP of 1.46, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(2-cyclopropylacetyl)-4,16-dimethyl-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-18-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166625342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).