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

C68H118N12O18 — CID 122429312

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

(3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid (PubChem CID 122429312) has the molecular formula C68H118N12O18 and a molecular weight of 1391.76 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid
• PubChem CID: 122429312
• Molecular Formula: C68H118N12O18
• Molecular Weight: 1391.76 g/mol
• Exact Mass: 1390.87
• IUPAC Name: (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid
• SMILES: C/C=C/C[C@@H](C)C(OC(=O)OCOC(=O)[C@@H](N)CC(=O)O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H118N12O18/c1-25-27-28-42(15)56(98-68(95)97-35-96-67(94)45(69)33-52(82)83)55-60(87)72-46(26-2)62(89)74(18)34-51(81)75(19)47(29-36(3)4)59(86)73-53(40(11)12)65(92)76(20)48(30-37(5)6)58(85)70-43(16)57(84)71-44(17)61(88)77(21)49(31-38(7)8)63(90)78(22)50(32-39(9)10)64(91)79(23)54(41(13)14)66(93)80(55)24/h25,27,36-50,53-56H,26,28-35,69H2,1-24H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)(H,82,83)/b27-25+/t42-,43?,44?,45+,46?,47+,48?,49?,50?,53?,54?,55?,56?/m1/s1
• InChIKey: PAQCSBKMFDVXBM-IIPCGWGNSA-N
• XLogP: 2.73
• TPSA: 383.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.76
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid (CID 122429312) is (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid is C/C=C/C[C@@H](C)C(OC(=O)OCOC(=O)[C@@H](N)CC(=O)O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.

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

The InChIKey is PAQCSBKMFDVXBM-IIPCGWGNSA-N. The full InChI is InChI=1S/C68H118N12O18/c1-25-27-28-42(15)56(98-68(95)97-35-96-67(94)45(69)33-52(82)83)55-60(87)72-46(26-2)62(89)74(18)34-51(81)75(19)47(29-36(3)4)59(86)73-53(40(11)12)65(92)76(20)48(30-37(5)6)58(85)70-43(16)57(84)71-44(17)61(88)77(21)49(31-38(7)8)63(90)78(22)50(32-39(9)10)64(91)79(23)54(41(13)14)66(93)80(55)24/h25,27,36-50,53-56H,26,28-35,69H2,1-24H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)(H,82,83)/b27-25+/t42-,43?,44?,45+,46?,47+,48?,49?,50?,53?,54?,55?,56?/m1/s1.

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

(3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid has a molecular weight of 1391.76 g/mol, XLogP of 2.73, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122429312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).