methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate

C43H53N5O6S2 — CID 58294333

About methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate

methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate (PubChem CID 58294333) has the molecular formula C43H53N5O6S2 and a molecular weight of 800.06 g/mol. Its IUPAC name is methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate
• PubChem CID: 58294333
• Molecular Formula: C43H53N5O6S2
• Molecular Weight: 800.06 g/mol
• Exact Mass: 799.34
• IUPAC Name: methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate
• SMILES: CCCC[C@H](CC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCCC)NC(=O)OC)s4)cc3)cc2)s1
• InChI: InChI=1S/C43H53N5O6S2/c1-5-7-11-32(25-38(49)53-3)41(50)47-23-9-13-34(47)39-44-26-36(55-39)30-19-15-28(16-20-30)29-17-21-31(22-18-29)37-27-45-40(56-37)35-14-10-24-48(35)42(51)33(12-8-6-2)46-43(52)54-4/h15-22,26-27,32-35H,5-14,23-25H2,1-4H3,(H,46,52)/t32-,33+,34+,35+/m1/s1
• InChIKey: UHKLHOWGQMXRGY-KWRMZWAXSA-N
• XLogP: 9.21
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.06
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate?

The IUPAC name of methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate (CID 58294333) is methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate.

What is the SMILES notation for methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate?

The canonical SMILES for methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate is CCCC[C@H](CC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCCC)NC(=O)OC)s4)cc3)cc2)s1.

What is the InChIKey of methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate?

The InChIKey is UHKLHOWGQMXRGY-KWRMZWAXSA-N. The full InChI is InChI=1S/C43H53N5O6S2/c1-5-7-11-32(25-38(49)53-3)41(50)47-23-9-13-34(47)39-44-26-36(55-39)30-19-15-28(16-20-30)29-17-21-31(22-18-29)37-27-45-40(56-37)35-14-10-24-48(35)42(51)33(12-8-6-2)46-43(52)54-4/h15-22,26-27,32-35H,5-14,23-25H2,1-4H3,(H,46,52)/t32-,33+,34+,35+/m1/s1.

What are the key properties of methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate?

methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate has a molecular weight of 800.06 g/mol, XLogP of 9.21, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carbonyl]heptanoate is sourced from PubChem (CID 58294333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).