methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C56H64N10O6 — CID 155715838

About methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155715838) has the molecular formula C56H64N10O6 and a molecular weight of 973.19 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155715838
• Molecular Formula: C56H64N10O6
• Molecular Weight: 973.19 g/mol
• Exact Mass: 972.50
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC[C@@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2cncc(-c3c4c(c(-c5cncc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)OC)c7ccccc7)[nH]6)c5)c5c3C(C)(C)CC5)C(C)(C)CC4)c2)[nH]1
• InChI: InChI=1S/C56H64N10O6/c1-8-39(63-53(69)71-6)51(67)65-22-12-16-42(65)49-59-30-40(61-49)33-24-35(28-57-26-33)44-37-18-20-56(4,5)47(37)45(38-19-21-55(2,3)46(38)44)36-25-34(27-58-29-36)41-31-60-50(62-41)43-17-13-23-66(43)52(68)48(64-54(70)72-7)32-14-10-9-11-15-32/h9-11,14-15,24-31,39,42-43,48H,8,12-13,16-23H2,1-7H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t39-,42+,43+,48?/m1/s1
• InChIKey: CJAZQYPAXOICJB-JSPUUEAKSA-N
• XLogP: 9.60
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.19
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 155715838) is methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC[C@@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2cncc(-c3c4c(c(-c5cncc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)OC)c7ccccc7)[nH]6)c5)c5c3C(C)(C)CC5)C(C)(C)CC4)c2)[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is CJAZQYPAXOICJB-JSPUUEAKSA-N. The full InChI is InChI=1S/C56H64N10O6/c1-8-39(63-53(69)71-6)51(67)65-22-12-16-42(65)49-59-30-40(61-49)33-24-35(28-57-26-33)44-37-18-20-56(4,5)47(37)45(38-19-21-55(2,3)46(38)44)36-25-34(27-58-29-36)41-31-60-50(62-41)43-17-13-23-66(43)52(68)48(64-54(70)72-7)32-14-10-9-11-15-32/h9-11,14-15,24-31,39,42-43,48H,8,12-13,16-23H2,1-7H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t39-,42+,43+,48?/m1/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 973.19 g/mol, XLogP of 9.60, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[5-[8-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155715838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).