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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide

C₇₁H₈₉N₁₅O₁₀ — CID 155534588

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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide (PubChem CID 155534588) has the molecular formula C₇₁H₈₉N₁₅O₁₀ and a molecular weight of 1312.59 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
• PubChem CID: 155534588
• Molecular Formula: C₇₁H₈₉N₁₅O₁₀
• Molecular Weight: 1312.59 g/mol
• Exact Mass: 1311.69
• 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide
• SMILES: CCc1nc2ccccc2cc1C(=O)N(C)[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)c2cc3ccccc3nc2CC)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN
• InChI: InChI=1S/C71H89N15O10/c1-7-54-52(37-47-25-15-17-27-56(47)76-54)66(91)80(3)58(70(95)85-43-50(87)40-62(85)68(93)81(4)59(64(89)74-32-19-30-72)35-45-21-11-9-12-22-45)29-34-84-42-49(78-79-84)39-61(83(6)67(92)53-38-48-26-16-18-28-57(48)77-55(53)8-2)71(96)86-44-51(88)41-63(86)69(94)82(5)60(65(90)75-33-20-31-73)36-46-23-13-10-14-24-46/h9-18,21-28,37-38,42,50-51,58-63,87-88H,7-8,19-20,29-36,39-41,43-44,72-73H2,1-6H3,(H,74,89)(H,75,90)/t50-,51-,58+,59+,60+,61+,62+,63+/m1/s1
• InChIKey: BTBIZINITMGBRG-FCGYPMRLSA-N
• XLogP: 2.71
• TPSA: 329.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.59
LogP ≤ 5	2.71
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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide (CID 155534588) 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide is CCc1nc2ccccc2cc1C(=O)N(C)[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)c2cc3ccccc3nc2CC)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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide?

The InChIKey is BTBIZINITMGBRG-FCGYPMRLSA-N. The full InChI is InChI=1S/C71H89N15O10/c1-7-54-52(37-47-25-15-17-27-56(47)76-54)66(91)80(3)58(70(95)85-43-50(87)40-62(85)68(93)81(4)59(64(89)74-32-19-30-72)35-45-21-11-9-12-22-45)29-34-84-42-49(78-79-84)39-61(83(6)67(92)53-38-48-26-16-18-28-57(48)77-55(53)8-2)71(96)86-44-51(88)41-63(86)69(94)82(5)60(65(90)75-33-20-31-73)36-46-23-13-10-14-24-46/h9-18,21-28,37-38,42,50-51,58-63,87-88H,7-8,19-20,29-36,39-41,43-44,72-73H2,1-6H3,(H,74,89)(H,75,90)/t50-,51-,58+,59+,60+,61+,62+,63+/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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide has a molecular weight of 1312.59 g/mol, XLogP of 2.71, 29 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-[(2-ethylquinoline-3-carbonyl)-methylamino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-2-ethyl-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 155534588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155534588 — identifiers, structure, computed properties (public domain)

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