(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C55H76N8O9 — CID 24992307

About (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 24992307) has the molecular formula C55H76N8O9 and a molecular weight of 993.26 g/mol. Its IUPAC name is (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 24992307
• Molecular Formula: C55H76N8O9
• Molecular Weight: 993.26 g/mol
• Exact Mass: 992.57
• IUPAC Name: (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C55H76N8O9/c1-34(57-8)48(65)60-46(54(2,3)4)52(69)62-31-37(29-44(62)50(67)58-42-25-17-21-35-19-11-13-23-39(35)42)71-27-15-9-10-16-28-72-38-30-45(51(68)59-43-26-18-22-36-20-12-14-24-40(36)43)63(32-38)53(70)47(55(5,6)7)61-49(66)41(56)33-64/h11-14,19-20,23-24,34,37-38,41-47,57,64H,17-18,21-22,25-33,56H2,1-8H3,(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t34-,37-,38-,41-,42+,43+,44-,45-,46+,47+/m0/s1
• InChIKey: OQCATYKPACIIRQ-FVCCPOSXSA-N
• XLogP: 2.34
• TPSA: 233.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.26
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 24992307) is (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is OQCATYKPACIIRQ-FVCCPOSXSA-N. The full InChI is InChI=1S/C55H76N8O9/c1-34(57-8)48(65)60-46(54(2,3)4)52(69)62-31-37(29-44(62)50(67)58-42-25-17-21-35-19-11-13-23-39(35)42)71-27-15-9-10-16-28-72-38-30-45(51(68)59-43-26-18-22-36-20-12-14-24-40(36)43)63(32-38)53(70)47(55(5,6)7)61-49(66)41(56)33-64/h11-14,19-20,23-24,34,37-38,41-47,57,64H,17-18,21-22,25-33,56H2,1-8H3,(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t34-,37-,38-,41-,42+,43+,44-,45-,46+,47+/m0/s1.

What are the key properties of (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 993.26 g/mol, XLogP of 2.34, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24992307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).