2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C48H69N7O6 — CID 141454485

About 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 141454485) has the molecular formula C48H69N7O6 and a molecular weight of 840.12 g/mol. Its IUPAC name is 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 141454485
• Molecular Formula: C48H69N7O6
• Molecular Weight: 840.12 g/mol
• Exact Mass: 839.53
• IUPAC Name: 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC[C@H](C)[C@@H](CNC(=O)[C@H](C(C)C)N1C2CCC(C2)C1C(N)=O)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1ncc(-c2ccccc2)[nH]1)OC
• InChI: InChI=1S/C48H69N7O6/c1-8-30(4)36(27-51-48(59)42(29(2)3)55-35-22-21-34(25-35)43(55)45(49)57)40(60-6)26-41(56)54-23-15-20-39(54)44(61-7)31(5)47(58)53-37(24-32-16-11-9-12-17-32)46-50-28-38(52-46)33-18-13-10-14-19-33/h9-14,16-19,28-31,34-37,39-40,42-44H,8,15,20-27H2,1-7H3,(H2,49,57)(H,50,52)(H,51,59)(H,53,58)/t30-,31+,34?,35?,36+,37-,39-,40+,42-,43?,44+/m0/s1
• InChIKey: ISYUMRUBQCJYBI-WUDRFBGBSA-N
• XLogP: 5.67
• TPSA: 171.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.12
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 141454485) is 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC[C@H](C)[C@@H](CNC(=O)[C@H](C(C)C)N1C2CCC(C2)C1C(N)=O)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1ncc(-c2ccccc2)[nH]1)OC.

What is the InChIKey of 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is ISYUMRUBQCJYBI-WUDRFBGBSA-N. The full InChI is InChI=1S/C48H69N7O6/c1-8-30(4)36(27-51-48(59)42(29(2)3)55-35-22-21-34(25-35)43(55)45(49)57)40(60-6)26-41(56)54-23-15-20-39(54)44(61-7)31(5)47(58)53-37(24-32-16-11-9-12-17-32)46-50-28-38(52-46)33-18-13-10-14-19-33/h9-14,16-19,28-31,34-37,39-40,42-44H,8,15,20-27H2,1-7H3,(H2,49,57)(H,50,52)(H,51,59)(H,53,58)/t30-,31+,34?,35?,36+,37-,39-,40+,42-,43?,44+/m0/s1.

What are the key properties of 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 840.12 g/mol, XLogP of 5.67, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[[(2S,3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 141454485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).