methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H55F2N9O6 — CID 58449445

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3F)CC2)[nH]1)C(C)C)C(C)C
InChIInChI=1S/C39H55F2N9O6/c1-20(2)30(46-36(51)31(21(3)4)47-38(53)55-7)35-43-18-27(45-35)23-11-14-49(15-12-23)33-25(40)16-24(17-26(33)41)28-19-42-34(44-28)29-10-9-13-50(29)37(52)32(22(5)6)48-39(54)56-8/h16-23,29-32H,9-15H2,1-8H3,(H,42,44)(H,43,45)(H,46,51)(H,47,53)(H,48,54)/t29-,30-,31-,32-/m0/s1
InChIKeyWMTBOXHSROUXJZ-YDPTYEFTSA-N
MW783.92 g/mol
LogP5.70
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58449445) has the molecular formula C39H55F2N9O6 and a molecular weight of 783.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58449445
Molecular FormulaC39H55F2N9O6
Molecular Weight783.92 g/mol
Exact Mass783.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3F)CC2)[nH]1)C(C)C)C(C)C
InChIInChI=1S/C39H55F2N9O6/c1-20(2)30(46-36(51)31(21(3)4)47-38(53)55-7)35-43-18-27(45-35)23-11-14-49(15-12-23)33-25(40)16-24(17-26(33)41)28-19-42-34(44-28)29-10-9-13-50(29)37(52)32(22(5)6)48-39(54)56-8/h16-23,29-32H,9-15H2,1-8H3,(H,42,44)(H,43,45)(H,46,51)(H,47,53)(H,48,54)/t29-,30-,31-,32-/m0/s1
InChIKeyWMTBOXHSROUXJZ-YDPTYEFTSA-N
XLogP5.70
TPSA186.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.92
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58449445) is methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3F)CC2)[nH]1)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WMTBOXHSROUXJZ-YDPTYEFTSA-N. The full InChI is InChI=1S/C39H55F2N9O6/c1-20(2)30(46-36(51)31(21(3)4)47-38(53)55-7)35-43-18-27(45-35)23-11-14-49(15-12-23)33-25(40)16-24(17-26(33)41)28-19-42-34(44-28)29-10-9-13-50(29)37(52)32(22(5)6)48-39(54)56-8/h16-23,29-32H,9-15H2,1-8H3,(H,42,44)(H,43,45)(H,46,51)(H,47,53)(H,48,54)/t29-,30-,31-,32-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 783.92 g/mol, XLogP of 5.70, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).