(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C50H72N8O8 — CID 89293280

About (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 89293280) has the molecular formula C50H72N8O8 and a molecular weight of 913.17 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 89293280
• Molecular Formula: C50H72N8O8
• Molecular Weight: 913.17 g/mol
• Exact Mass: 912.55
• IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)[C@@H](C)OC/C=C/CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C50H72N8O8/c1-31(51-5)45(59)55-43(49(63)57-27-15-25-41(57)47(61)53-39-23-13-19-35-17-7-9-21-37(35)39)33(3)65-29-11-12-30-66-34(4)44(56-46(60)32(2)52-6)50(64)58-28-16-26-42(58)48(62)54-40-24-14-20-36-18-8-10-22-38(36)40/h7-12,17-18,21-22,31-34,39-44,51-52H,13-16,19-20,23-30H2,1-6H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/b12-11+/t31-,32-,33+,34+,39+,40+,41-,42-,43-,44-/m0/s1
• InChIKey: IVKGIVNAXOBKCL-DPXBATAKSA-N
• XLogP: 2.91
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.17
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 89293280) is (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)[C@@H](C)OC/C=C/CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is IVKGIVNAXOBKCL-DPXBATAKSA-N. The full InChI is InChI=1S/C50H72N8O8/c1-31(51-5)45(59)55-43(49(63)57-27-15-25-41(57)47(61)53-39-23-13-19-35-17-7-9-21-37(35)39)33(3)65-29-11-12-30-66-34(4)44(56-46(60)32(2)52-6)50(64)58-28-16-26-42(58)48(62)54-40-24-14-20-36-18-8-10-22-38(36)40/h7-12,17-18,21-22,31-34,39-44,51-52H,13-16,19-20,23-30H2,1-6H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/b12-11+/t31-,32-,33+,34+,39+,40+,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 913.17 g/mol, XLogP of 2.91, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(E)-4-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-enoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89293280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).