methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C36H48N8O6 — CID 58449728

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)CC3)cc2)[nH]1
InChIInChI=1S/C36H48N8O6/c1-21(39-35(47)49-3)33(45)43-17-5-7-29(43)31-37-19-27(41-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-20-38-32(42-28)30-8-6-18-44(30)34(46)22(2)40-36(48)50-4/h9-10,13-14,19-22,24,26,29-30H,5-8,11-12,15-18H2,1-4H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)/t21-,22-,24?,26?,29-,30-/m0/s1
InChIKeyDNCLIFNBBSUTDU-FIQNEZERSA-N
MW688.83 g/mol
LogP5.06
Rot. Bonds9

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58449728) has the molecular formula C36H48N8O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID58449728
Molecular FormulaC36H48N8O6
Molecular Weight688.83 g/mol
Exact Mass688.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)CC3)cc2)[nH]1
InChIInChI=1S/C36H48N8O6/c1-21(39-35(47)49-3)33(45)43-17-5-7-29(43)31-37-19-27(41-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-20-38-32(42-28)30-8-6-18-44(30)34(46)22(2)40-36(48)50-4/h9-10,13-14,19-22,24,26,29-30H,5-8,11-12,15-18H2,1-4H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)/t21-,22-,24?,26?,29-,30-/m0/s1
InChIKeyDNCLIFNBBSUTDU-FIQNEZERSA-N
XLogP5.06
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-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-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58449728) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)CC3)cc2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is DNCLIFNBBSUTDU-FIQNEZERSA-N. The full InChI is InChI=1S/C36H48N8O6/c1-21(39-35(47)49-3)33(45)43-17-5-7-29(43)31-37-19-27(41-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-20-38-32(42-28)30-8-6-18-44(30)34(46)22(2)40-36(48)50-4/h9-10,13-14,19-22,24,26,29-30H,5-8,11-12,15-18H2,1-4H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)/t21-,22-,24?,26?,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58449728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).