(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C44H75N9O6 — CID 177036949

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 177036949) has the molecular formula C44H75N9O6 and a molecular weight of 826.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 177036949
• Molecular Formula: C44H75N9O6
• Molecular Weight: 826.14 g/mol
• Exact Mass: 825.58
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@@H](OC)C(C)C(=O)N[C@H](Cc1ccccc1)Cn1cc(CNC)nn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C44H75N9O6/c1-14-30(6)40(51(11)44(57)38(28(2)3)47-43(56)39(29(4)5)50(9)10)36(58-12)24-37(54)53-22-18-21-35(53)41(59-13)31(7)42(55)46-33(23-32-19-16-15-17-20-32)26-52-27-34(25-45-8)48-49-52/h15-17,19-20,27-31,33,35-36,38-41,45H,14,18,21-26H2,1-13H3,(H,46,55)(H,47,56)/t30-,31?,33+,35-,36?,38-,39-,40-,41-/m0/s1
• InChIKey: GXKCLHAZBBEEFN-PLIIQARFSA-N
• XLogP: 3.37
• TPSA: 163.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.14
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 177036949) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@@H](OC)C(C)C(=O)N[C@H](Cc1ccccc1)Cn1cc(CNC)nn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is GXKCLHAZBBEEFN-PLIIQARFSA-N. The full InChI is InChI=1S/C44H75N9O6/c1-14-30(6)40(51(11)44(57)38(28(2)3)47-43(56)39(29(4)5)50(9)10)36(58-12)24-37(54)53-22-18-21-35(53)41(59-13)31(7)42(55)46-33(23-32-19-16-15-17-20-32)26-52-27-34(25-45-8)48-49-52/h15-17,19-20,27-31,33,35-36,38-41,45H,14,18,21-26H2,1-13H3,(H,46,55)(H,47,56)/t30-,31?,33+,35-,36?,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 826.14 g/mol, XLogP of 3.37, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1S)-1-methoxy-2-methyl-3-[[(2R)-1-[4-(methylaminomethyl)triazol-1-yl]-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 177036949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).