tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H60N7O7S2+ — CID 170209681

About tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170209681) has the molecular formula C45H60N7O7S2+ and a molecular weight of 875.15 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 170209681
• Molecular Formula: C45H60N7O7S2+
• Molecular Weight: 875.15 g/mol
• Exact Mass: 874.40
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O[n+]3csc(-c4ccc([C@H](C)NC(=O)[C@@H]5C[C@@H](O)CN5)cc4)c3C)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C45H59N7O7S2/c1-25(48-40(54)35-19-33(53)21-46-35)29-13-17-32(18-14-29)38-28(4)52(24-61-38)59-34-20-36(51(22-34)42(56)39(44(5,6)7)50-43(57)58-45(8,9)10)41(55)49-26(2)30-11-15-31(16-12-30)37-27(3)47-23-60-37/h11-18,23-26,33-36,39,46,53H,19-22H2,1-10H3,(H2-,48,49,50,54,55,57)/p+1/t25-,26-,33+,34+,35-,36-,39+/m0/s1
• InChIKey: NFTFPXLHTPWSJZ-LOWMUNBXSA-O
• XLogP: 5.56
• TPSA: 175.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.15
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170209681) is tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O[n+]3csc(-c4ccc([C@H](C)NC(=O)[C@@H]5C[C@@H](O)CN5)cc4)c3C)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NFTFPXLHTPWSJZ-LOWMUNBXSA-O. The full InChI is InChI=1S/C45H59N7O7S2/c1-25(48-40(54)35-19-33(53)21-46-35)29-13-17-32(18-14-29)38-28(4)52(24-61-38)59-34-20-36(51(22-34)42(56)39(44(5,6)7)50-43(57)58-45(8,9)10)41(55)49-26(2)30-11-15-31(16-12-30)37-27(3)47-23-60-37/h11-18,23-26,33-36,39,46,53H,19-22H2,1-10H3,(H2-,48,49,50,54,55,57)/p+1/t25-,26-,33+,34+,35-,36-,39+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 875.15 g/mol, XLogP of 5.56, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170209681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).