3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid

C53H76N12O16S2 — CID 100984951

About 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid

3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid (PubChem CID 100984951) has the molecular formula C53H76N12O16S2 and a molecular weight of 1201.39 g/mol. Its IUPAC name is 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid
• PubChem CID: 100984951
• Molecular Formula: C53H76N12O16S2
• Molecular Weight: 1201.39 g/mol
• Exact Mass: 1200.49
• IUPAC Name: 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-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](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C53H76N12O16S2/c1-26(2)19-35-49(77)62-36(20-29-7-11-31(66)12-8-29)50(78)59-33(15-16-43(71)72)47(75)63-38(22-40(54)68)52(80)65-44(27(3)4)53(81)56-23-41(69)58-34(17-18-82-6)48(76)61-37(21-30-9-13-32(67)14-10-30)51(79)64-39(45(55)73)24-83-25-42(70)57-28(5)46(74)60-35/h7-14,26-28,33-39,44,66-67H,15-25H2,1-6H3,(H2,54,68)(H2,55,73)(H,56,81)(H,57,70)(H,58,69)(H,59,78)(H,60,74)(H,61,76)(H,62,77)(H,63,75)(H,64,79)(H,65,80)(H,71,72)/t28-,33-,34-,35-,36-,37-,38-,39-,44-/m0/s1
• InChIKey: BSBGHKQDUYBGIR-TWDLZMNVSA-N
• XLogP: -3.19
• TPSA: 454.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.39
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid?

The IUPAC name of 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid (CID 100984951) is 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid.

What is the SMILES notation for 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid?

The canonical SMILES for 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-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](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid?

The InChIKey is BSBGHKQDUYBGIR-TWDLZMNVSA-N. The full InChI is InChI=1S/C53H76N12O16S2/c1-26(2)19-35-49(77)62-36(20-29-7-11-31(66)12-8-29)50(78)59-33(15-16-43(71)72)47(75)63-38(22-40(54)68)52(80)65-44(27(3)4)53(81)56-23-41(69)58-34(17-18-82-6)48(76)61-37(21-30-9-13-32(67)14-10-30)51(79)64-39(45(55)73)24-83-25-42(70)57-28(5)46(74)60-35/h7-14,26-28,33-39,44,66-67H,15-25H2,1-6H3,(H2,54,68)(H2,55,73)(H,56,81)(H,57,70)(H,58,69)(H,59,78)(H,60,74)(H,61,76)(H,62,77)(H,63,75)(H,64,79)(H,65,80)(H,71,72)/t28-,33-,34-,35-,36-,37-,38-,39-,44-/m0/s1.

What are the key properties of 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid?

3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid has a molecular weight of 1201.39 g/mol, XLogP of -3.19, 16 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid is sourced from PubChem (CID 100984951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).