methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate

C41H50N8O8 — CID 71510550

IUPACmethyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)OCCCO2
InChIInChI=1S/C41H50N8O8/c1-24(2)34(47-40(53)55-5)38(51)48-17-6-8-32(48)35-42-21-30(45-35)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-22-43-36(46-31)33-20-41(56-18-7-19-57-41)23-49(33)37(50)25(3)44-39(52)54-4/h9-16,21-22,24-25,32-34H,6-8,17-20,23H2,1-5H3,(H,42,45)(H,43,46)(H,44,52)(H,47,53)/t25-,32-,33-,34-/m0/s1
InChIKeyRVQVYWRQBBSQID-MFFRHLKCSA-N
MW782.90 g/mol
LogP5.33
Rot. Bonds10

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 71510550) has the molecular formula C41H50N8O8 and a molecular weight of 782.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID71510550
Molecular FormulaC41H50N8O8
Molecular Weight782.90 g/mol
Exact Mass782.38
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)OCCCO2
InChIInChI=1S/C41H50N8O8/c1-24(2)34(47-40(53)55-5)38(51)48-17-6-8-32(48)35-42-21-30(45-35)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-22-43-36(46-31)33-20-41(56-18-7-19-57-41)23-49(33)37(50)25(3)44-39(52)54-4/h9-16,21-22,24-25,32-34H,6-8,17-20,23H2,1-5H3,(H,42,45)(H,43,46)(H,44,52)(H,47,53)/t25-,32-,33-,34-/m0/s1
InChIKeyRVQVYWRQBBSQID-MFFRHLKCSA-N
XLogP5.33
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate (CID 71510550) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)OCCCO2.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is RVQVYWRQBBSQID-MFFRHLKCSA-N. The full InChI is InChI=1S/C41H50N8O8/c1-24(2)34(47-40(53)55-5)38(51)48-17-6-8-32(48)35-42-21-30(45-35)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-22-43-36(46-31)33-20-41(56-18-7-19-57-41)23-49(33)37(50)25(3)44-39(52)54-4/h9-16,21-22,24-25,32-34H,6-8,17-20,23H2,1-5H3,(H,42,45)(H,43,46)(H,44,52)(H,47,53)/t25-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 782.90 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6,10-dioxa-2-azaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71510550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).