methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H74N8O8 — CID 122184741

IUPACmethyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)CC4CCCCC4)cc3)cc2)n1C(=O)CC1CCCCC1)C(C)C
InChIInChI=1S/C56H74N8O8/c1-35(2)49(59-55(69)71-5)53(67)61-29-13-19-43(61)51-57-33-45(63(51)47(65)31-37-15-9-7-10-16-37)41-25-21-39(22-26-41)40-23-27-42(28-24-40)46-34-58-52(64(46)48(66)32-38-17-11-8-12-18-38)44-20-14-30-62(44)54(68)50(36(3)4)60-56(70)72-6/h21-28,33-38,43-44,49-50H,7-20,29-32H2,1-6H3,(H,59,69)(H,60,70)/t43-,44-,49-,50-/m0/s1
InChIKeySHESQJIDRTUOGD-AHSOFXLDSA-N
MW987.26 g/mol
LogP10.39
Rot. Bonds15

About methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122184741) has the molecular formula C56H74N8O8 and a molecular weight of 987.26 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122184741
Molecular FormulaC56H74N8O8
Molecular Weight987.26 g/mol
Exact Mass986.56
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)CC4CCCCC4)cc3)cc2)n1C(=O)CC1CCCCC1)C(C)C
InChIInChI=1S/C56H74N8O8/c1-35(2)49(59-55(69)71-5)53(67)61-29-13-19-43(61)51-57-33-45(63(51)47(65)31-37-15-9-7-10-16-37)41-25-21-39(22-26-41)40-23-27-42(28-24-40)46-34-58-52(64(46)48(66)32-38-17-11-8-12-18-38)44-20-14-30-62(44)54(68)50(36(3)4)60-56(70)72-6/h21-28,33-38,43-44,49-50H,7-20,29-32H2,1-6H3,(H,59,69)(H,60,70)/t43-,44-,49-,50-/m0/s1
InChIKeySHESQJIDRTUOGD-AHSOFXLDSA-N
XLogP10.39
TPSA187.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.26
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122184741) is methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)CC4CCCCC4)cc3)cc2)n1C(=O)CC1CCCCC1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SHESQJIDRTUOGD-AHSOFXLDSA-N. The full InChI is InChI=1S/C56H74N8O8/c1-35(2)49(59-55(69)71-5)53(67)61-29-13-19-43(61)51-57-33-45(63(51)47(65)31-37-15-9-7-10-16-37)41-25-21-39(22-26-41)40-23-27-42(28-24-40)46-34-58-52(64(46)48(66)32-38-17-11-8-12-18-38)44-20-14-30-62(44)54(68)50(36(3)4)60-56(70)72-6/h21-28,33-38,43-44,49-50H,7-20,29-32H2,1-6H3,(H,59,69)(H,60,70)/t43-,44-,49-,50-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 987.26 g/mol, XLogP of 10.39, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).