(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide

C69H111N13O14 — CID 146563188

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide (PubChem CID 146563188) has the molecular formula C69H111N13O14 and a molecular weight of 1346.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide
• PubChem CID: 146563188
• Molecular Formula: C69H111N13O14
• Molecular Weight: 1346.72 g/mol
• Exact Mass: 1345.84
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide
• SMILES: CCCN(C(=O)C(NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)C(COCCN(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](N)C(=O)N1CCCCC1)[C@@H](C)O)C(=O)N(C)C=O
• InChI: InChI=1S/C69H111N13O14/c1-18-32-82(69(95)75(12)43-83)68(94)58(48(9)84)73-61(87)53(38-45(4)5)77(14)65(91)56(41-50-30-24-20-25-31-50)80(17)63(89)52(42-96-36-35-74(10)11)72-60(86)54(40-49-28-22-19-23-29-49)78(15)64(90)55(39-46(6)7)79(16)62(88)51(37-44(2)3)71-59(85)47(8)76(13)66(92)57(70)67(93)81-33-26-21-27-34-81/h19-20,22-25,28-31,43-48,51-58,84H,18,21,26-27,32-42,70H2,1-17H3,(H,71,85)(H,72,86)(H,73,87)/t47-,48+,51-,52?,53-,54-,55-,56-,57-,58?/m0/s1
• InChIKey: DTSYQUGSLMPMRP-POQMHWASSA-N
• XLogP: 1.97
• TPSA: 325.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.72
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide (CID 146563188) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide is CCCN(C(=O)C(NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)C(COCCN(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](N)C(=O)N1CCCCC1)[C@@H](C)O)C(=O)N(C)C=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide?

The InChIKey is DTSYQUGSLMPMRP-POQMHWASSA-N. The full InChI is InChI=1S/C69H111N13O14/c1-18-32-82(69(95)75(12)43-83)68(94)58(48(9)84)73-61(87)53(38-45(4)5)77(14)65(91)56(41-50-30-24-20-25-31-50)80(17)63(89)52(42-96-36-35-74(10)11)72-60(86)54(40-49-28-22-19-23-29-49)78(15)64(90)55(39-46(6)7)79(16)62(88)51(37-44(2)3)71-59(85)47(8)76(13)66(92)57(70)67(93)81-33-26-21-27-34-81/h19-20,22-25,28-31,43-48,51-58,84H,18,21,26-27,32-42,70H2,1-17H3,(H,71,85)(H,72,86)(H,73,87)/t47-,48+,51-,52?,53-,54-,55-,56-,57-,58?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide?

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide has a molecular weight of 1346.72 g/mol, XLogP of 1.97, 37 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-oxo-3-piperidin-1-ylpropanoyl]-methylamino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[3-[2-(dimethylamino)ethoxy]-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[formyl(methyl)carbamoyl]-propylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethylpentanamide is sourced from PubChem (CID 146563188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).