(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide

C₄₁H₇₁N₇O₇ — CID 118888238

About (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide

(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide (PubChem CID 118888238) has the molecular formula C₄₁H₇₁N₇O₇ and a molecular weight of 774.06 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide
• PubChem CID: 118888238
• Molecular Formula: C₄₁H₇₁N₇O₇
• Molecular Weight: 774.06 g/mol
• Exact Mass: 773.54
• IUPAC Name: (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide
• SMILES: CC[C@H](NC(=O)C[C@H](O)[C@H](C)CCN(C)c1ccccc1)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C
• InChI: InChI=1S/C41H71N7O7/c1-14-31(43-35(50)24-34(49)28(8)20-21-45(10)30-18-16-15-17-19-30)40(54)46(11)29(9)39(53)48(13)33(23-26(4)5)38(52)44-36(27(6)7)41(55)47(12)32(37(42)51)22-25(2)3/h15-19,25-29,31-34,36,49H,14,20-24H2,1-13H3,(H2,42,51)(H,43,50)(H,44,52)/t28-,29-,31+,32+,33+,34+,36+/m1/s1
• InChIKey: YLVZZTITDXMTAN-VQQSZNMNSA-N
• XLogP: 3.01
• TPSA: 185.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.06
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide (CID 118888238) is (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide.

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

The canonical SMILES for (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide is CC[C@H](NC(=O)C[C@H](O)[C@H](C)CCN(C)c1ccccc1)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C.

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

The InChIKey is YLVZZTITDXMTAN-VQQSZNMNSA-N. The full InChI is InChI=1S/C41H71N7O7/c1-14-31(43-35(50)24-34(49)28(8)20-21-45(10)30-18-16-15-17-19-30)40(54)46(11)29(9)39(53)48(13)33(23-26(4)5)38(52)44-36(27(6)7)41(55)47(12)32(37(42)51)22-25(2)3/h15-19,25-29,31-34,36,49H,14,20-24H2,1-13H3,(H2,42,51)(H,43,50)(H,44,52)/t28-,29-,31+,32+,33+,34+,36+/m1/s1.

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

(3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide has a molecular weight of 774.06 g/mol, XLogP of 3.01, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-6-(N-methylanilino)hexanamide is sourced from PubChem (CID 118888238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118888238 — identifiers, structure, computed properties (public domain)

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