3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid

C56H80N12O18S2 — CID 100941191

About 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid

3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid (PubChem CID 100941191) has the molecular formula C56H80N12O18S2 and a molecular weight of 1273.46 g/mol. Its IUPAC name is 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid
• PubChem CID: 100941191
• Molecular Formula: C56H80N12O18S2
• Molecular Weight: 1273.46 g/mol
• Exact Mass: 1272.52
• IUPAC Name: 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid
• SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C56H80N12O18S2/c1-28(2)22-38-53(83)67-41(48(58)78)26-88-27-44(73)61-34(15-10-30-6-11-32(69)12-7-30)49(79)62-35(16-18-45(74)75)51(81)66-40(24-42(57)71)55(85)68-47(29(3)4)56(86)59-25-43(72)60-37(20-21-87-5)52(82)65-39(23-31-8-13-33(70)14-9-31)54(84)63-36(50(80)64-38)17-19-46(76)77/h6-9,11-14,28-29,34-41,47,69-70H,10,15-27H2,1-5H3,(H2,57,71)(H2,58,78)(H,59,86)(H,60,72)(H,61,73)(H,62,79)(H,63,84)(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,85)(H,74,75)(H,76,77)/t34-,35-,36-,37-,38-,39-,40-,41-,47-/m0/s1
• InChIKey: UDGBNCKRQKGUFI-AAHBJHEOSA-N
• XLogP: -2.96
• TPSA: 492.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.46
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid?

The IUPAC name of 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid (CID 100941191) is 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid.

What is the SMILES notation for 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid?

The canonical SMILES for 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid is CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid?

The InChIKey is UDGBNCKRQKGUFI-AAHBJHEOSA-N. The full InChI is InChI=1S/C56H80N12O18S2/c1-28(2)22-38-53(83)67-41(48(58)78)26-88-27-44(73)61-34(15-10-30-6-11-32(69)12-7-30)49(79)62-35(16-18-45(74)75)51(81)66-40(24-42(57)71)55(85)68-47(29(3)4)56(86)59-25-43(72)60-37(20-21-87-5)52(82)65-39(23-31-8-13-33(70)14-9-31)54(84)63-36(50(80)64-38)17-19-46(76)77/h6-9,11-14,28-29,34-41,47,69-70H,10,15-27H2,1-5H3,(H2,57,71)(H2,58,78)(H,59,86)(H,60,72)(H,61,73)(H,62,79)(H,63,84)(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,85)(H,74,75)(H,76,77)/t34-,35-,36-,37-,38-,39-,40-,41-,47-/m0/s1.

What are the key properties of 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid?

3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid has a molecular weight of 1273.46 g/mol, XLogP of -2.96, 20 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid is sourced from PubChem (CID 100941191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).