phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C60H64N8O6S — CID 90182030

About phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90182030) has the molecular formula C60H64N8O6S and a molecular weight of 1025.29 g/mol. Its IUPAC name is phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 90182030
• Molecular Formula: C60H64N8O6S
• Molecular Weight: 1025.29 g/mol
• Exact Mass: 1024.47
• IUPAC Name: phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)S4)cc2[nH]1
• InChI: InChI=1S/C60H64N8O6S/c1-36(2)51(65-58(71)73-41-15-7-5-8-16-41)56(69)67-31-13-19-49(67)54-61-35-48(64-54)39-23-21-38(22-24-39)44-27-26-43(45-34-60(75-53(44)45)29-11-12-30-60)40-25-28-46-47(33-40)63-55(62-46)50-20-14-32-68(50)57(70)52(37(3)4)66-59(72)74-42-17-9-6-10-18-42/h5-10,15-18,21-28,33,35-37,49-52H,11-14,19-20,29-32,34H2,1-4H3,(H,61,64)(H,62,63)(H,65,71)(H,66,72)/t49-,50-,51-,52?/m0/s1
• InChIKey: ALOWAGCMXRLIOH-DVFZZHMWSA-N
• XLogP: 12.20
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.29
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90182030) is phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)S4)cc2[nH]1.

What is the InChIKey of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is ALOWAGCMXRLIOH-DVFZZHMWSA-N. The full InChI is InChI=1S/C60H64N8O6S/c1-36(2)51(65-58(71)73-41-15-7-5-8-16-41)56(69)67-31-13-19-49(67)54-61-35-48(64-54)39-23-21-38(22-24-39)44-27-26-43(45-34-60(75-53(44)45)29-11-12-30-60)40-25-28-46-47(33-40)63-55(62-46)50-20-14-32-68(50)57(70)52(37(3)4)66-59(72)74-42-17-9-6-10-18-42/h5-10,15-18,21-28,33,35-37,49-52H,11-14,19-20,29-32,34H2,1-4H3,(H,61,64)(H,62,63)(H,65,71)(H,66,72)/t49-,50-,51-,52?/m0/s1.

What are the key properties of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 1025.29 g/mol, XLogP of 12.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90182030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).