methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate

C71H122N12O12S — CID 158015654

About methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate

methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate (PubChem CID 158015654) has the molecular formula C71H122N12O12S and a molecular weight of 1367.90 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
• PubChem CID: 158015654
• Molecular Formula: C71H122N12O12S
• Molecular Weight: 1367.90 g/mol
• Exact Mass: 1366.90
• IUPAC Name: methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
• SMILES: C/C=C/C[C@@H](C)[C@@H](C)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=S)Nc1ccccc1)C(C)C
• InChI: InChI=1S/C71H122N12O12S/c1-27-29-33-47(15)48(16)60(64(88)75-52(28-2)66(90)77(19)40-57(84)95-26)83(25)70(94)59(46(13)14)82(24)68(92)56(39-44(9)10)80(22)67(91)55(38-43(7)8)79(21)65(89)50(18)73-61(85)49(17)72-62(86)53(36-41(3)4)78(20)69(93)58(45(11)12)76-63(87)54(37-42(5)6)81(23)71(96)74-51-34-31-30-32-35-51/h27,29-32,34-35,41-50,52-56,58-60H,28,33,36-40H2,1-26H3,(H,72,86)(H,73,85)(H,74,96)(H,75,88)(H,76,87)/b29-27+/t47-,48-,49+,50-,52+,53+,54+,55+,56+,58+,59+,60+/m1/s1
• InChIKey: SLUFTUIRUFWKOF-AGELDTLISA-N
• XLogP: 6.57
• TPSA: 279.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.90
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate (CID 158015654) is methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate is C/C=C/C[C@@H](C)[C@@H](C)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=S)Nc1ccccc1)C(C)C.

What is the InChIKey of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The InChIKey is SLUFTUIRUFWKOF-AGELDTLISA-N. The full InChI is InChI=1S/C71H122N12O12S/c1-27-29-33-47(15)48(16)60(64(88)75-52(28-2)66(90)77(19)40-57(84)95-26)83(25)70(94)59(46(13)14)82(24)68(92)56(39-44(9)10)80(22)67(91)55(38-43(7)8)79(21)65(89)50(18)73-61(85)49(17)72-62(86)53(36-41(3)4)78(20)69(93)58(45(11)12)76-63(87)54(37-42(5)6)81(23)71(96)74-51-34-31-30-32-35-51/h27,29-32,34-35,41-50,52-56,58-60H,28,33,36-40H2,1-26H3,(H,72,86)(H,73,85)(H,74,96)(H,75,88)(H,76,87)/b29-27+/t47-,48-,49+,50-,52+,53+,54+,55+,56+,58+,59+,60+/m1/s1.

What are the key properties of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?

methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate has a molecular weight of 1367.90 g/mol, XLogP of 6.57, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate is sourced from PubChem (CID 158015654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).