2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C69H83N7O7 — CID 149423146

About 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 149423146) has the molecular formula C69H83N7O7 and a molecular weight of 1122.46 g/mol. Its IUPAC name is 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 149423146
• Molecular Formula: C69H83N7O7
• Molecular Weight: 1122.46 g/mol
• Exact Mass: 1121.64
• IUPAC Name: 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](Cc1ccc(/C=C/c2ccc(C(=O)NC3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C69H83N7O7/c1-8-43(2)63(78)74-59(68(83)75-41-52-20-10-9-19-51(52)38-60(75)65(80)72-57-25-15-21-48-17-11-13-23-54(48)57)37-47-31-29-45(30-32-47)27-28-46-33-35-50(36-34-46)64(79)71-53-39-61(66(81)73-58-26-16-22-49-18-12-14-24-55(49)58)76(42-53)67(82)56(69(4,5)6)40-62(77)44(3)70-7/h9-14,17-20,23-24,27-36,43-44,53,56-61,70H,8,15-16,21-22,25-26,37-42H2,1-7H3,(H,71,79)(H,72,80)(H,73,81)(H,74,78)/b28-27+/t43-,44+,53?,56-,57-,58-,59+,60?,61?/m1/s1
• InChIKey: YTOQNLHPHNXYRJ-JDJOZJIQSA-N
• XLogP: 9.20
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.46
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 149423146) is 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@@H](C)C(=O)N[C@@H](Cc1ccc(/C=C/c2ccc(C(=O)NC3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YTOQNLHPHNXYRJ-JDJOZJIQSA-N. The full InChI is InChI=1S/C69H83N7O7/c1-8-43(2)63(78)74-59(68(83)75-41-52-20-10-9-19-51(52)38-60(75)65(80)72-57-25-15-21-48-17-11-13-23-54(48)57)37-47-31-29-45(30-32-47)27-28-46-33-35-50(36-34-46)64(79)71-53-39-61(66(81)73-58-26-16-22-49-18-12-14-24-55(49)58)76(42-53)67(82)56(69(4,5)6)40-62(77)44(3)70-7/h9-14,17-20,23-24,27-36,43-44,53,56-61,70H,8,15-16,21-22,25-26,37-42H2,1-7H3,(H,71,79)(H,72,80)(H,73,81)(H,74,78)/b28-27+/t43-,44+,53?,56-,57-,58-,59+,60?,61?/m1/s1.

What are the key properties of 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1122.46 g/mol, XLogP of 9.20, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-[4-[(E)-2-[4-[[1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]ethenyl]phenyl]-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 149423146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).