(2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid

C68H122N12O14S — CID 123818708

About (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid

(2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid (PubChem CID 123818708) has the molecular formula C68H122N12O14S and a molecular weight of 1363.86 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid
• PubChem CID: 123818708
• Molecular Formula: C68H122N12O14S
• Molecular Weight: 1363.86 g/mol
• Exact Mass: 1362.89
• IUPAC Name: (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSC(C)(C)[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/C68H122N12O14S/c1-27-29-30-42(15)54(81)53-59(85)72-45(28-2)61(87)78(24)50(35-95-68(18,19)55(69)67(93)94)64(90)74(20)47(32-37(5)6)58(84)73-51(40(11)12)65(91)75(21)46(31-36(3)4)57(83)70-43(16)56(82)71-44(17)60(86)76(22)48(33-38(7)8)62(88)77(23)49(34-39(9)10)63(89)79(25)52(41(13)14)66(92)80(53)26/h27,29,36-55,81H,28,30-35,69H2,1-26H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)(H,93,94)/t42-,43-,44+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55+/m1/s1
• InChIKey: VMKVYEDOFSEJOK-MNGGNUJWSA-N
• XLogP: 3.56
• TPSA: 342.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.86
LogP ≤ 5	3.56
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 (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid (CID 123818708) is (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid is CC=CC[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSC(C)(C)[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 (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid?

The InChIKey is VMKVYEDOFSEJOK-MNGGNUJWSA-N. The full InChI is InChI=1S/C68H122N12O14S/c1-27-29-30-42(15)54(81)53-59(85)72-45(28-2)61(87)78(24)50(35-95-68(18,19)55(69)67(93)94)64(90)74(20)47(32-37(5)6)58(84)73-51(40(11)12)65(91)75(21)46(31-36(3)4)57(83)70-43(16)56(82)71-44(17)60(86)76(22)48(33-38(7)8)62(88)77(23)49(34-39(9)10)63(89)79(25)52(41(13)14)66(92)80(53)26/h27,29,36-55,81H,28,30-35,69H2,1-26H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)(H,93,94)/t42-,43-,44+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid?

(2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid has a molecular weight of 1363.86 g/mol, XLogP of 3.56, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(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]-3-methylbutanoic acid is sourced from PubChem (CID 123818708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).