3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid

C57H78F2N12O19S2 — CID 100941199

About 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid

3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid (PubChem CID 100941199) has the molecular formula C57H78F2N12O19S2 and a molecular weight of 1337.45 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid
• PubChem CID: 100941199
• Molecular Formula: C57H78F2N12O19S2
• Molecular Weight: 1337.45 g/mol
• Exact Mass: 1336.49
• IUPAC Name: 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-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(C(F)(F)C(=O)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/C57H78F2N12O19S2/c1-27(2)20-36-51(84)70-40(47(61)80)25-92-26-43(75)64-37(21-29-6-10-31(11-7-29)57(58,59)56(89)90)52(85)65-34(15-17-45(78)79)49(82)69-39(23-41(60)73)54(87)71-46(28(3)4)55(88)62-24-42(74)63-35(18-19-91-5)50(83)68-38(22-30-8-12-32(72)13-9-30)53(86)66-33(48(81)67-36)14-16-44(76)77/h6-13,27-28,33-40,46,72H,14-26H2,1-5H3,(H2,60,73)(H2,61,80)(H,62,88)(H,63,74)(H,64,75)(H,65,85)(H,66,86)(H,67,81)(H,68,83)(H,69,82)(H,70,84)(H,71,87)(H,76,77)(H,78,79)(H,89,90)/t33-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1
• InChIKey: JYLFZLHCKSZEIU-AGEHIQCHSA-N
• XLogP: -2.87
• TPSA: 509.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.45
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid (CID 100941199) is 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-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(C(F)(F)C(=O)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-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid?

The InChIKey is JYLFZLHCKSZEIU-AGEHIQCHSA-N. The full InChI is InChI=1S/C57H78F2N12O19S2/c1-27(2)20-36-51(84)70-40(47(61)80)25-92-26-43(75)64-37(21-29-6-10-31(11-7-29)57(58,59)56(89)90)52(85)65-34(15-17-45(78)79)49(82)69-39(23-41(60)73)54(87)71-46(28(3)4)55(88)62-24-42(74)63-35(18-19-91-5)50(83)68-38(22-30-8-12-32(72)13-9-30)53(86)66-33(48(81)67-36)14-16-44(76)77/h6-13,27-28,33-40,46,72H,14-26H2,1-5H3,(H2,60,73)(H2,61,80)(H,62,88)(H,63,74)(H,64,75)(H,65,85)(H,66,86)(H,67,81)(H,68,83)(H,69,82)(H,70,84)(H,71,87)(H,76,77)(H,78,79)(H,89,90)/t33-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid?

3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid has a molecular weight of 1337.45 g/mol, XLogP of -2.87, 21 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,15S,21S,24S,27S,30S)-24-(2-amino-2-oxoethyl)-3-carbamoyl-30-[[4-[carboxy(difluoro)methyl]phenyl]methyl]-27-(2-carboxyethyl)-12-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-15-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-9-yl]propanoic acid is sourced from PubChem (CID 100941199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).