1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C50H66N8O8 — CID 53233595

About 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 53233595) has the molecular formula C50H66N8O8 and a molecular weight of 907.13 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 53233595
• Molecular Formula: C50H66N8O8
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.50
• IUPAC Name: 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(COCC#CC#CCOC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCCC1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C50H66N8O8/c1-33(51-3)45(59)55-41(49(63)57-27-15-25-43(57)47(61)53-39-23-13-19-35-17-7-9-21-37(35)39)31-65-29-11-5-6-12-30-66-32-42(56-46(60)34(2)52-4)50(64)58-28-16-26-44(58)48(62)54-40-24-14-20-36-18-8-10-22-38(36)40/h7-10,17-18,21-22,33-34,39-44,51-52H,13-16,19-20,23-32H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39+,40+,41-,42?,43?,44-/m0/s1
• InChIKey: KILXREIRZYZMBP-LWDHPECISA-N
• XLogP: 1.58
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 53233595) is 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(COCC#CC#CCOC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCCC1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is KILXREIRZYZMBP-LWDHPECISA-N. The full InChI is InChI=1S/C50H66N8O8/c1-33(51-3)45(59)55-41(49(63)57-27-15-25-43(57)47(61)53-39-23-13-19-35-17-7-9-21-37(35)39)31-65-29-11-5-6-12-30-66-32-42(56-46(60)34(2)52-4)50(64)58-28-16-26-44(58)48(62)54-40-24-14-20-36-18-8-10-22-38(36)40/h7-10,17-18,21-22,33-34,39-44,51-52H,13-16,19-20,23-32H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39+,40+,41-,42?,43?,44-/m0/s1.

What are the key properties of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 907.13 g/mol, XLogP of 1.58, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53233595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).