(2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide

C70H126N8O14 — CID 162007982

About (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide

(2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide (PubChem CID 162007982) has the molecular formula C70H126N8O14 and a molecular weight of 1303.82 g/mol. Its IUPAC name is (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide.

Molecular Properties

• Compound Name: (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide
• PubChem CID: 162007982
• Molecular Formula: C70H126N8O14
• Molecular Weight: 1303.82 g/mol
• Exact Mass: 1302.94
• IUPAC Name: (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(C)=O)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)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)[C@H](C)COCC(C)(C)O)C(C)C
• InChI: InChI=1S/C70H126N8O14/c1-28-30-31-45(13)62(83)61(63(84)72-52(29-2)66(87)73(22)49(17)50(18)79)78(27)69(90)60(44(11)12)77(26)68(89)55(34-42(7)8)76(25)67(88)54(33-41(5)6)75(24)64(85)47(15)36-56(80)46(14)35-57(81)53(32-40(3)4)74(23)65(86)51(43(9)10)37-58(82)59(71-21)48(16)38-92-39-70(19,20)91/h28,30,40-49,51-55,59-62,71,83,91H,29,31-39H2,1-27H3,(H,72,84)/b30-28+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,59+,60+,61?,62-/m1/s1
• InChIKey: YTCBWCZXTMSTAY-QOTBKXTNSA-N
• XLogP: 6.64
• TPSA: 280.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.82
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
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,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide?

The IUPAC name of (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide (CID 162007982) is (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide.

What is the SMILES notation for (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide?

The canonical SMILES for (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide is C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(C)=O)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)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)[C@H](C)COCC(C)(C)O)C(C)C.

What is the InChIKey of (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide?

The InChIKey is YTCBWCZXTMSTAY-QOTBKXTNSA-N. The full InChI is InChI=1S/C70H126N8O14/c1-28-30-31-45(13)62(83)61(63(84)72-52(29-2)66(87)73(22)49(17)50(18)79)78(27)69(90)60(44(11)12)77(26)68(89)55(34-42(7)8)76(25)67(88)54(33-41(5)6)75(24)64(85)47(15)36-56(80)46(14)35-57(81)53(32-40(3)4)74(23)65(86)51(43(9)10)37-58(82)59(71-21)48(16)38-92-39-70(19,20)91/h28,30,40-49,51-55,59-62,71,83,91H,29,31-39H2,1-27H3,(H,72,84)/b30-28+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,59+,60+,61?,62-/m1/s1.

What are the key properties of (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide?

(2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide has a molecular weight of 1303.82 g/mol, XLogP of 6.64, 43 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,3R,4R)-3-hydroxy-4-methyl-1-[[(2S)-1-[methyl-[(2R)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-8-[[(2S,5S,6S)-7-(2-hydroxy-2-methylpropoxy)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-N,2,5,10-tetramethyl-4,7-dioxoundecanamide is sourced from PubChem (CID 162007982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).