(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one

C44H59N7O8 — CID 144904222

About (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one

(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 144904222) has the molecular formula C44H59N7O8 and a molecular weight of 814.00 g/mol. Its IUPAC name is (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
• PubChem CID: 144904222
• Molecular Formula: C44H59N7O8
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.44
• IUPAC Name: (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
• SMILES: COC(O)N[C@H](C(=O)N1CCC[C@@H]1c1[nH]c(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(O)OC)[C@@H](C)OC)[nH]4)cc3)cc2)c2c1CCC2)[C@@H](C)OC
• InChI: InChI=1S/C44H59N7O8/c1-25(56-3)36(48-43(54)58-5)41(52)50-22-8-12-34(50)39-32-11-7-10-31(32)38(47-39)30-20-16-28(17-21-30)27-14-18-29(19-15-27)33-24-45-40(46-33)35-13-9-23-51(35)42(53)37(26(2)57-4)49-44(55)59-6/h14-21,24-26,34-37,43-44,47-49,54-55H,7-13,22-23H2,1-6H3,(H,45,46)/t25-,26-,34-,35+,36+,37+,43?,44?/m1/s1
• InChIKey: WKWFQFQBKDCXKO-RQGXLXQLSA-N
• XLogP: 4.39
• TPSA: 186.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

The IUPAC name of (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one (CID 144904222) is (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one.

What is the SMILES notation for (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

The canonical SMILES for (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one is COC(O)N[C@H](C(=O)N1CCC[C@@H]1c1[nH]c(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(O)OC)[C@@H](C)OC)[nH]4)cc3)cc2)c2c1CCC2)[C@@H](C)OC.

What is the InChIKey of (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

The InChIKey is WKWFQFQBKDCXKO-RQGXLXQLSA-N. The full InChI is InChI=1S/C44H59N7O8/c1-25(56-3)36(48-43(54)58-5)41(52)50-22-8-12-34(50)39-32-11-7-10-31(32)38(47-39)30-20-16-28(17-21-30)27-14-18-29(19-15-27)33-24-45-40(46-33)35-13-9-23-51(35)42(53)37(26(2)57-4)49-44(55)59-6/h14-21,24-26,34-37,43-44,47-49,54-55H,7-13,22-23H2,1-6H3,(H,45,46)/t25-,26-,34-,35+,36+,37+,43?,44?/m1/s1.

What are the key properties of (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one?

(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 814.00 g/mol, XLogP of 4.39, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-2-[[hydroxy(methoxy)methyl]amino]-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 144904222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).