methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H51N7O5S2 — CID 123908764

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123908764) has the molecular formula C49H51N7O5S2 and a molecular weight of 882.13 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123908764
• Molecular Formula: C49H51N7O5S2
• Molecular Weight: 882.13 g/mol
• Exact Mass: 881.34
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2cc(-c3cc4sc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)cc4s3)ccc2[nH]1)C(C)C
• InChI: InChI=1S/C49H51N7O5S2/c1-5-43(57)53-44(28(2)3)47(58)55-21-9-13-37(55)35-24-33-23-32(19-20-34(33)51-35)40-26-42-41(63-40)25-39(62-42)30-17-15-29(16-18-30)36-27-50-46(52-36)38-14-10-22-56(38)48(59)45(54-49(60)61-4)31-11-7-6-8-12-31/h6-8,11-12,15-20,23-28,37-38,44-45,51H,5,9-10,13-14,21-22H2,1-4H3,(H,50,52)(H,53,57)(H,54,60)/t37-,38-,44-,45+/m0/s1
• InChIKey: SKJWJDOLUUPRLQ-FYEHWKERSA-N
• XLogP: 10.14
• TPSA: 152.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.13
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123908764) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2cc(-c3cc4sc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)cc4s3)ccc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is SKJWJDOLUUPRLQ-FYEHWKERSA-N. The full InChI is InChI=1S/C49H51N7O5S2/c1-5-43(57)53-44(28(2)3)47(58)55-21-9-13-37(55)35-24-33-23-32(19-20-34(33)51-35)40-26-42-41(63-40)25-39(62-42)30-17-15-29(16-18-30)36-27-50-46(52-36)38-14-10-22-56(38)48(59)45(54-49(60)61-4)31-11-7-6-8-12-31/h6-8,11-12,15-20,23-28,37-38,44-45,51H,5,9-10,13-14,21-22H2,1-4H3,(H,50,52)(H,53,57)(H,54,60)/t37-,38-,44-,45+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 882.13 g/mol, XLogP of 10.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-indol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123908764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).