methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H51F2N9O6 — CID 58449749

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)CC3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C37H51F2N9O6/c1-19(2)29(45-36(51)53-6)34(49)42-21(5)32-40-18-27(43-32)23-15-24(38)31(25(39)16-23)47-13-10-22(11-14-47)26-17-41-33(44-26)28-9-8-12-48(28)35(50)30(20(3)4)46-37(52)54-7/h15-22,28-30H,8-14H2,1-7H3,(H,40,43)(H,41,44)(H,42,49)(H,45,51)(H,46,52)/t21-,28-,29-,30-/m0/s1
InChIKeyRORCTOUKNHONSI-VYNBWZAHSA-N
MW755.87 g/mol
LogP5.06
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58449749) has the molecular formula C37H51F2N9O6 and a molecular weight of 755.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58449749
Molecular FormulaC37H51F2N9O6
Molecular Weight755.87 g/mol
Exact Mass755.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)CC3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C37H51F2N9O6/c1-19(2)29(45-36(51)53-6)34(49)42-21(5)32-40-18-27(43-32)23-15-24(38)31(25(39)16-23)47-13-10-22(11-14-47)26-17-41-33(44-26)28-9-8-12-48(28)35(50)30(20(3)4)46-37(52)54-7/h15-22,28-30H,8-14H2,1-7H3,(H,40,43)(H,41,44)(H,42,49)(H,45,51)(H,46,52)/t21-,28-,29-,30-/m0/s1
InChIKeyRORCTOUKNHONSI-VYNBWZAHSA-N
XLogP5.06
TPSA186.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-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-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-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-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58449749) is methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-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-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-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-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-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](C)c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)CC3)c(F)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RORCTOUKNHONSI-VYNBWZAHSA-N. The full InChI is InChI=1S/C37H51F2N9O6/c1-19(2)29(45-36(51)53-6)34(49)42-21(5)32-40-18-27(43-32)23-15-24(38)31(25(39)16-23)47-13-10-22(11-14-47)26-17-41-33(44-26)28-9-8-12-48(28)35(50)30(20(3)4)46-37(52)54-7/h15-22,28-30H,8-14H2,1-7H3,(H,40,43)(H,41,44)(H,42,49)(H,45,51)(H,46,52)/t21-,28-,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.87 g/mol, XLogP of 5.06, 12 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-[1-[2,6-difluoro-4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).