(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C53H94N9O10+ — CID 142609870

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 142609870) has the molecular formula C53H94N9O10+ and a molecular weight of 1017.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 142609870
• Molecular Formula: C53H94N9O10+
• Molecular Weight: 1017.39 g/mol
• Exact Mass: 1016.71
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[NH2+]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C53H93N9O10/c1-13-37(6)47(61(10)52(67)45(35(2)3)59-51(66)46(36(4)5)60(8)9)43(69-11)33-44(63)62-27-17-20-42(62)48(70-12)38(7)49(64)58-41(32-39-18-15-14-16-19-39)50(65)55-25-28-71-30-31-72-29-26-56-53(68)57-34-40-21-23-54-24-22-40/h14-16,18-19,35-38,40-43,45-48,54H,13,17,20-34H2,1-12H3,(H,55,65)(H,58,64)(H,59,66)(H2,56,57,68)/p+1/t37-,38+,41-,42-,43+,45-,46-,47-,48+/m0/s1
• InChIKey: FWIVBVITAHOBFZ-FWSQMQFWSA-O
• XLogP: 1.78
• TPSA: 225.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.39
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 142609870) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[NH2+]CC1)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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is FWIVBVITAHOBFZ-FWSQMQFWSA-O. The full InChI is InChI=1S/C53H93N9O10/c1-13-37(6)47(61(10)52(67)45(35(2)3)59-51(66)46(36(4)5)60(8)9)43(69-11)33-44(63)62-27-17-20-42(62)48(70-12)38(7)49(64)58-41(32-39-18-15-14-16-19-39)50(65)55-25-28-71-30-31-72-29-26-56-53(68)57-34-40-21-23-54-24-22-40/h14-16,18-19,35-38,40-43,45-48,54H,13,17,20-34H2,1-12H3,(H,55,65)(H,58,64)(H,59,66)(H2,56,57,68)/p+1/t37-,38+,41-,42-,43+,45-,46-,47-,48+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1017.39 g/mol, XLogP of 1.78, 32 rotatable bonds, 6 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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 142609870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).