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

C50H56N14O6 — CID 70689854

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]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(-c3cn(-c4ccc(-c5cn(-c6ccc(-c7cnc([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]7)cc6)nn5)cc4)nn3)cc2)[nH]1)C(C)C
InChIInChI=1S/C50H56N14O6/c1-29(2)43(55-49(67)69-5)47(65)61-23-7-9-41(61)45-51-25-37(53-45)31-11-13-33(14-12-31)39-27-63(59-57-39)36-21-17-34(18-22-36)40-28-64(60-58-40)35-19-15-32(16-20-35)38-26-52-46(54-38)42-10-8-24-62(42)48(66)44(30(3)4)56-50(68)70-6/h11-22,25-30,41-44H,7-10,23-24H2,1-6H3,(H,51,53)(H,52,54)(H,55,67)(H,56,68)/t41-,42-,43-,44-/m0/s1
InChIKeyCROUHFOWFUCEGP-ITMZJIMRSA-N
MW949.09 g/mol
LogP7.05
Rot. Bonds14

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70689854) has the molecular formula C50H56N14O6 and a molecular weight of 949.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-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-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70689854
Molecular FormulaC50H56N14O6
Molecular Weight949.09 g/mol
Exact Mass948.45
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]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(-c3cn(-c4ccc(-c5cn(-c6ccc(-c7cnc([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]7)cc6)nn5)cc4)nn3)cc2)[nH]1)C(C)C
InChIInChI=1S/C50H56N14O6/c1-29(2)43(55-49(67)69-5)47(65)61-23-7-9-41(61)45-51-25-37(53-45)31-11-13-33(14-12-31)39-27-63(59-57-39)36-21-17-34(18-22-36)40-28-64(60-58-40)35-19-15-32(16-20-35)38-26-52-46(54-38)42-10-8-24-62(42)48(66)44(30(3)4)56-50(68)70-6/h11-22,25-30,41-44H,7-10,23-24H2,1-6H3,(H,51,53)(H,52,54)(H,55,67)(H,56,68)/t41-,42-,43-,44-/m0/s1
InChIKeyCROUHFOWFUCEGP-ITMZJIMRSA-N
XLogP7.05
TPSA236.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.09
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-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-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-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-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70689854) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-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-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-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-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]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(-c3cn(-c4ccc(-c5cn(-c6ccc(-c7cnc([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]7)cc6)nn5)cc4)nn3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CROUHFOWFUCEGP-ITMZJIMRSA-N. The full InChI is InChI=1S/C50H56N14O6/c1-29(2)43(55-49(67)69-5)47(65)61-23-7-9-41(61)45-51-25-37(53-45)31-11-13-33(14-12-31)39-27-63(59-57-39)36-21-17-34(18-22-36)40-28-64(60-58-40)35-19-15-32(16-20-35)38-26-52-46(54-38)42-10-8-24-62(42)48(66)44(30(3)4)56-50(68)70-6/h11-22,25-30,41-44H,7-10,23-24H2,1-6H3,(H,51,53)(H,52,54)(H,55,67)(H,56,68)/t41-,42-,43-,44-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 949.09 g/mol, XLogP of 7.05, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70689854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).