(2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide

C48H90N8O10 — CID 122597842

About (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide

(2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide (PubChem CID 122597842) has the molecular formula C48H90N8O10 and a molecular weight of 939.29 g/mol. Its IUPAC name is (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide
• PubChem CID: 122597842
• Molecular Formula: C48H90N8O10
• Molecular Weight: 939.29 g/mol
• Exact Mass: 938.68
• IUPAC Name: (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide
• SMILES: CC[C@H](NC(=O)[C@H]([C@H](O)[C@H](C)CCO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C
• InChI: InChI=1S/C48H90N8O10/c1-20-34(46(64)52(15)33(13)45(63)54(17)35(25-28(4)5)42(60)51-38(30(8)9)43(61)49-14)50-44(62)40(41(59)32(12)23-24-57)56(19)48(66)39(31(10)11)55(18)47(65)36(26-29(6)7)53(16)37(58)22-21-27(2)3/h27-36,38-41,57,59H,20-26H2,1-19H3,(H,49,61)(H,50,62)(H,51,60)/t32-,33-,34+,35+,36+,38+,39+,40+,41-/m1/s1
• InChIKey: QCOMEXSWKIFPIF-PRWKAKRESA-N
• XLogP: 2.49
• TPSA: 229.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	939.29
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide?

The IUPAC name of (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide (CID 122597842) is (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide is CC[C@H](NC(=O)[C@H]([C@H](O)[C@H](C)CCO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C.

What is the InChIKey of (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide?

The InChIKey is QCOMEXSWKIFPIF-PRWKAKRESA-N. The full InChI is InChI=1S/C48H90N8O10/c1-20-34(46(64)52(15)33(13)45(63)54(17)35(25-28(4)5)42(60)51-38(30(8)9)43(61)49-14)50-44(62)40(41(59)32(12)23-24-57)56(19)48(66)39(31(10)11)55(18)47(65)36(26-29(6)7)53(16)37(58)22-21-27(2)3/h27-36,38-41,57,59H,20-26H2,1-19H3,(H,49,61)(H,50,62)(H,51,60)/t32-,33-,34+,35+,36+,38+,39+,40+,41-/m1/s1.

What are the key properties of (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide?

(2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide has a molecular weight of 939.29 g/mol, XLogP of 2.49, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 122597842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).