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

C67H81N15O8 — CID 155550427

About N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (PubChem CID 155550427) has the molecular formula C67H81N15O8 and a molecular weight of 1224.48 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
• PubChem CID: 155550427
• Molecular Formula: C67H81N15O8
• Molecular Weight: 1224.48 g/mol
• Exact Mass: 1223.64
• IUPAC Name: N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN
• InChI: InChI=1S/C67H81N15O8/c1-76(62(85)49-39-47-23-11-13-25-52(47)72-42-49)54(66(89)81-34-15-27-55(81)64(87)77(2)57(60(83)70-32-17-30-68)37-45-19-7-5-8-20-45)29-36-80-44-51(74-75-80)41-59(79(4)63(86)50-40-48-24-12-14-26-53(48)73-43-50)67(90)82-35-16-28-56(82)65(88)78(3)58(61(84)71-33-18-31-69)38-46-21-9-6-10-22-46/h5-14,19-26,39-40,42-44,54-59H,15-18,27-38,41,68-69H2,1-4H3,(H,70,83)(H,71,84)/t54-,55-,56-,57-,58-,59-/m0/s1
• InChIKey: FLQIQGRMWWEHQY-VKVONCCDSA-N
• XLogP: 3.64
• TPSA: 288.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.48
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (CID 155550427) is N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN.

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

The InChIKey is FLQIQGRMWWEHQY-VKVONCCDSA-N. The full InChI is InChI=1S/C67H81N15O8/c1-76(62(85)49-39-47-23-11-13-25-52(47)72-42-49)54(66(89)81-34-15-27-55(81)64(87)77(2)57(60(83)70-32-17-30-68)37-45-19-7-5-8-20-45)29-36-80-44-51(74-75-80)41-59(79(4)63(86)50-40-48-24-12-14-26-53(48)73-43-50)67(90)82-35-16-28-56(82)65(88)78(3)58(61(84)71-33-18-31-69)38-46-21-9-6-10-22-46/h5-14,19-26,39-40,42-44,54-59H,15-18,27-38,41,68-69H2,1-4H3,(H,70,83)(H,71,84)/t54-,55-,56-,57-,58-,59-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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 1224.48 g/mol, XLogP of 3.64, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-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 155550427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).