(2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid

C66H118N12O14S — CID 161351883

About (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid (PubChem CID 161351883) has the molecular formula C66H118N12O14S and a molecular weight of 1335.81 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid
• PubChem CID: 161351883
• Molecular Formula: C66H118N12O14S
• Molecular Weight: 1335.81 g/mol
• Exact Mass: 1334.86
• IUPAC Name: (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSC[C@H](N)C(=O)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C66H118N12O14S/c1-25-27-28-41(15)54(79)53-58(83)70-45(26-2)60(85)76(22)50(34-93-33-44(67)66(91)92)63(88)72(18)47(30-36(5)6)57(82)71-51(39(11)12)64(89)73(19)46(29-35(3)4)56(81)68-42(16)55(80)69-43(17)59(84)74(20)48(31-37(7)8)61(86)75(21)49(32-38(9)10)62(87)77(23)52(40(13)14)65(90)78(53)24/h25,27,35-54,79H,26,28-34,67H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)(H,91,92)/b27-25+/t41-,42-,43+,44+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-/m1/s1
• InChIKey: KSKSBXWJBNGHAC-XMHBHXNCSA-N
• XLogP: 2.78
• TPSA: 342.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.81
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid (CID 161351883) is (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSC[C@H](N)C(=O)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C.

What is the InChIKey of (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid?

The InChIKey is KSKSBXWJBNGHAC-XMHBHXNCSA-N. The full InChI is InChI=1S/C66H118N12O14S/c1-25-27-28-41(15)54(79)53-58(83)70-45(26-2)60(85)76(22)50(34-93-33-44(67)66(91)92)63(88)72(18)47(30-36(5)6)57(82)71-51(39(11)12)64(89)73(19)46(29-35(3)4)56(81)68-42(16)55(80)69-43(17)59(84)74(20)48(31-37(7)8)61(86)75(21)49(32-38(9)10)62(87)77(23)52(40(13)14)65(90)78(53)24/h25,27,35-54,79H,26,28-34,67H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)(H,91,92)/b27-25+/t41-,42-,43+,44+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-/m1/s1.

What are the key properties of (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid?

(2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 1335.81 g/mol, XLogP of 2.78, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 161351883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).