methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H61N9O6 — CID 58449489

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-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(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)N6CC[C@@H](O)C6)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)C(C)C
InChIInChI=1S/C48H61N9O6/c1-30(2)39(54-46(62)63-3)43(59)56-24-7-11-36(56)41-49-27-35(51-41)31-13-15-33(16-14-31)47-18-21-48(22-19-47,23-20-47)38-28-50-42(52-38)37-12-8-25-57(37)44(60)40(32-9-5-4-6-10-32)53-45(61)55-26-17-34(58)29-55/h4-6,9-10,13-16,27-28,30,34,36-37,39-40,58H,7-8,11-12,17-26,29H2,1-3H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t34-,36+,37+,39+,40-,47?,48?/m1/s1
InChIKeyPSMGGENPDAVAFO-IKZHINNWSA-N
MW860.07 g/mol
LogP6.57
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58449489) has the molecular formula C48H61N9O6 and a molecular weight of 860.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58449489
Molecular FormulaC48H61N9O6
Molecular Weight860.07 g/mol
Exact Mass859.47
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-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(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)N6CC[C@@H](O)C6)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)C(C)C
InChIInChI=1S/C48H61N9O6/c1-30(2)39(54-46(62)63-3)43(59)56-24-7-11-36(56)41-49-27-35(51-41)31-13-15-33(16-14-31)47-18-21-48(22-19-47,23-20-47)38-28-50-42(52-38)37-12-8-25-57(37)44(60)40(32-9-5-4-6-10-32)53-45(61)55-26-17-34(58)29-55/h4-6,9-10,13-16,27-28,30,34,36-37,39-40,58H,7-8,11-12,17-26,29H2,1-3H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t34-,36+,37+,39+,40-,47?,48?/m1/s1
InChIKeyPSMGGENPDAVAFO-IKZHINNWSA-N
XLogP6.57
TPSA188.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.07
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58449489) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-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(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)N6CC[C@@H](O)C6)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PSMGGENPDAVAFO-IKZHINNWSA-N. The full InChI is InChI=1S/C48H61N9O6/c1-30(2)39(54-46(62)63-3)43(59)56-24-7-11-36(56)41-49-27-35(51-41)31-13-15-33(16-14-31)47-18-21-48(22-19-47,23-20-47)38-28-50-42(52-38)37-12-8-25-57(37)44(60)40(32-9-5-4-6-10-32)53-45(61)55-26-17-34(58)29-55/h4-6,9-10,13-16,27-28,30,34,36-37,39-40,58H,7-8,11-12,17-26,29H2,1-3H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t34-,36+,37+,39+,40-,47?,48?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 860.07 g/mol, XLogP of 6.57, 11 rotatable bonds, 5 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-[(2R)-2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).