(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid

C64H115N11O13 — CID 10148666

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid (PubChem CID 10148666) has the molecular formula C64H115N11O13 and a molecular weight of 1246.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid
• PubChem CID: 10148666
• Molecular Formula: C64H115N11O13
• Molecular Weight: 1246.69 g/mol
• Exact Mass: 1245.87
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid
• SMILES: C=C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](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)O)C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC
• InChI: InChI=1S/C64H115N11O13/c1-25-27-28-29-42(15)54(77)53(75(24)62(85)49(33-39(9)10)73(22)61(84)46(65-18)30-36(3)4)58(81)68-45(26-2)60(83)70(19)35-51(76)71(20)47(31-37(5)6)57(80)69-52(41(13)14)63(86)72(21)48(32-38(7)8)56(79)66-43(16)55(78)67-44(17)59(82)74(23)50(64(87)88)34-40(11)12/h25,27-28,36-50,52-54,65,77H,1,26,29-35H2,2-24H3,(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,87,88)/b28-27+/t42-,43+,44+,45+,46+,47+,48+,49+,50+,52+,53+,54-/m1/s1
• InChIKey: IWUYLNASOSIRLE-CLBAJRNDSA-N
• XLogP: 3.66
• TPSA: 307.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid (CID 10148666) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid is C=C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](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)O)C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?

The InChIKey is IWUYLNASOSIRLE-CLBAJRNDSA-N. The full InChI is InChI=1S/C64H115N11O13/c1-25-27-28-29-42(15)54(77)53(75(24)62(85)49(33-39(9)10)73(22)61(84)46(65-18)30-36(3)4)58(81)68-45(26-2)60(83)70(19)35-51(76)71(20)47(31-37(5)6)57(80)69-52(41(13)14)63(86)72(21)48(32-38(7)8)56(79)66-43(16)55(78)67-44(17)59(82)74(23)50(64(87)88)34-40(11)12/h25,27-28,36-50,52-54,65,77H,1,26,29-35H2,2-24H3,(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,87,88)/b28-27+/t42-,43+,44+,45+,46+,47+,48+,49+,50+,52+,53+,54-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 1246.69 g/mol, XLogP of 3.66, 39 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 10148666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).