N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide

C67H81N15O10 — CID 155564303

About N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide

N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (PubChem CID 155564303) has the molecular formula C67H81N15O10 and a molecular weight of 1256.48 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
• PubChem CID: 155564303
• Molecular Formula: C67H81N15O10
• Molecular Weight: 1256.48 g/mol
• Exact Mass: 1255.63
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
• SMILES: CN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN
• InChI: InChI=1S/C67H81N15O10/c1-76(62(87)47-33-45-21-11-13-23-52(45)72-38-47)54(66(91)81-41-50(83)36-58(81)64(89)77(2)55(60(85)70-28-15-26-68)31-43-17-7-5-8-18-43)25-30-80-40-49(74-75-80)35-57(79(4)63(88)48-34-46-22-12-14-24-53(46)73-39-48)67(92)82-42-51(84)37-59(82)65(90)78(3)56(61(86)71-29-16-27-69)32-44-19-9-6-10-20-44/h5-14,17-24,33-34,38-40,50-51,54-59,83-84H,15-16,25-32,35-37,41-42,68-69H2,1-4H3,(H,70,85)(H,71,86)/t50-,51-,54+,55+,56+,57+,58+,59+/m1/s1
• InChIKey: HXWFQYXSWALUPL-KMUILQQWSA-N
• XLogP: 1.58
• TPSA: 329.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.48
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (CID 155564303) is N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide is CN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?

The InChIKey is HXWFQYXSWALUPL-KMUILQQWSA-N. The full InChI is InChI=1S/C67H81N15O10/c1-76(62(87)47-33-45-21-11-13-23-52(45)72-38-47)54(66(91)81-41-50(83)36-58(81)64(89)77(2)55(60(85)70-28-15-26-68)31-43-17-7-5-8-18-43)25-30-80-40-49(74-75-80)35-57(79(4)63(88)48-34-46-22-12-14-24-53(46)73-39-48)67(92)82-42-51(84)37-59(82)65(90)78(3)56(61(86)71-29-16-27-69)32-44-19-9-6-10-20-44/h5-14,17-24,33-34,38-40,50-51,54-59,83-84H,15-16,25-32,35-37,41-42,68-69H2,1-4H3,(H,70,85)(H,71,86)/t50-,51-,54+,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide has a molecular weight of 1256.48 g/mol, XLogP of 1.58, 27 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 155564303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).