methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C57H68N10O8 — CID 59616638

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616638) has the molecular formula C57H68N10O8 and a molecular weight of 1021.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616638
• Molecular Formula: C57H68N10O8
• Molecular Weight: 1021.23 g/mol
• Exact Mass: 1020.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)n3-c3ccc(N4CCC5(CC4)OCCO5)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C57H68N10O8/c1-35(2)49(62-55(70)72-5)53(68)65-27-7-9-47(65)51-58-33-43(60-51)37-11-15-39(16-12-37)45-23-24-46(67(45)42-21-19-41(20-22-42)64-29-25-57(26-30-64)74-31-32-75-57)40-17-13-38(14-18-40)44-34-59-52(61-44)48-10-8-28-66(48)54(69)50(36(3)4)63-56(71)73-6/h11-24,33-36,47-50H,7-10,25-32H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t47-,48-,49-,50-/m0/s1
• InChIKey: STGHTPDUXCPUBM-SIAPTGDMSA-N
• XLogP: 9.02
• TPSA: 201.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.23
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616638) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)n3-c3ccc(N4CCC5(CC4)OCCO5)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is STGHTPDUXCPUBM-SIAPTGDMSA-N. The full InChI is InChI=1S/C57H68N10O8/c1-35(2)49(62-55(70)72-5)53(68)65-27-7-9-47(65)51-58-33-43(60-51)37-11-15-39(16-12-37)45-23-24-46(67(45)42-21-19-41(20-22-42)64-29-25-57(26-30-64)74-31-32-75-57)40-17-13-38(14-18-40)44-34-59-52(61-44)48-10-8-28-66(48)54(69)50(36(3)4)63-56(71)73-6/h11-24,33-36,47-50H,7-10,25-32H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t47-,48-,49-,50-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1021.23 g/mol, XLogP of 9.02, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).