methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

C40H48N8O6 — CID 56644259

IUPACmethyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIInChI=1S/C40H48N8O6/c1-23(2)34(46-40(52)54-4)38(50)47-20-6-9-32(47)35-41-21-30(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-42-36(44-31)33-19-18-28-7-5-8-29(37(49)48(28)33)45-39(51)53-3/h10-17,21-23,28-29,32-34H,5-9,18-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29-,32-,33-,34-/m0/s1
InChIKeyUNBVOQXPDWSDET-XVZWFMNBSA-N
MW736.87 g/mol
LogP6.12
Rot. Bonds9

About methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (PubChem CID 56644259) has the molecular formula C40H48N8O6 and a molecular weight of 736.87 g/mol. Its IUPAC name is methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
PubChem CID56644259
Molecular FormulaC40H48N8O6
Molecular Weight736.87 g/mol
Exact Mass736.37
IUPAC Namemethyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIInChI=1S/C40H48N8O6/c1-23(2)34(46-40(52)54-4)38(50)47-20-6-9-32(47)35-41-21-30(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-42-36(44-31)33-19-18-28-7-5-8-29(37(49)48(28)33)45-39(51)53-3/h10-17,21-23,28-29,32-34H,5-9,18-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29-,32-,33-,34-/m0/s1
InChIKeyUNBVOQXPDWSDET-XVZWFMNBSA-N
XLogP6.12
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The IUPAC name of methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (CID 56644259) is methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The canonical SMILES for methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.
What is the InChIKey of methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The InChIKey is UNBVOQXPDWSDET-XVZWFMNBSA-N. The full InChI is InChI=1S/C40H48N8O6/c1-23(2)34(46-40(52)54-4)38(50)47-20-6-9-32(47)35-41-21-30(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-42-36(44-31)33-19-18-28-7-5-8-29(37(49)48(28)33)45-39(51)53-3/h10-17,21-23,28-29,32-34H,5-9,18-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate has a molecular weight of 736.87 g/mol, XLogP of 6.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,6S,9aS)-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]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 56644259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).