methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate

C33H42N10O8S2 — CID 126565012

About methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 126565012) has the molecular formula C33H42N10O8S2 and a molecular weight of 770.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 126565012
• Molecular Formula: C33H42N10O8S2
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.26
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ncc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)OC(N)=O)[nH]4)s3)s2)[nH]1
• InChI: InChI=1S/C33H42N10O8S2/c1-48-12-8-18(41-33(47)50-3)30(44)42-10-4-6-21(42)26-35-14-19(39-26)28-37-16-24(52-28)25-17-38-29(53-25)20-15-36-27(40-20)22-7-5-11-43(22)31(45)23(9-13-49-2)51-32(34)46/h14-18,21-23H,4-13H2,1-3H3,(H2,34,46)(H,35,39)(H,36,40)(H,41,47)/t18-,21-,22-,23-/m0/s1
• InChIKey: QZBPZEZIJKEQLM-QGQQZZQASA-N
• XLogP: 3.64
• TPSA: 232.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (CID 126565012) is methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ncc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)OC(N)=O)[nH]4)s3)s2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is QZBPZEZIJKEQLM-QGQQZZQASA-N. The full InChI is InChI=1S/C33H42N10O8S2/c1-48-12-8-18(41-33(47)50-3)30(44)42-10-4-6-21(42)26-35-14-19(39-26)28-37-16-24(52-28)25-17-38-29(53-25)20-15-36-27(40-20)22-7-5-11-43(22)31(45)23(9-13-49-2)51-32(34)46/h14-18,21-23H,4-13H2,1-3H3,(H2,34,46)(H,35,39)(H,36,40)(H,41,47)/t18-,21-,22-,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 770.89 g/mol, XLogP of 3.64, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[2-[(2S)-1-[(2S)-2-carbamoyloxy-4-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126565012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).