[(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C54H65N11O6 — CID 87378729

IUPAC[(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(-c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)n3-c3ccc(N4CCCCC4)nc3)c2)[nH]1)C(C)C
InChIInChI=1S/C54H65N11O6/c1-33(2)47(60-53(68)71-6)51(66)63-26-12-18-44(63)49-56-31-40(58-49)35-14-10-16-37(28-35)42-21-22-43(65(42)39-20-23-46(55-30-39)62-24-8-7-9-25-62)38-17-11-15-36(29-38)41-32-57-50(59-41)45-19-13-27-64(45)52(67)48(34(3)4)61(5)54(69)70/h10-11,14-17,20-23,28-34,44-45,47-48H,7-9,12-13,18-19,24-27H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,69,70)/t44-,45-,47-,48-/m0/s1
InChIKeyUGGKXNKPTSOLEF-JFDKRYEBSA-N
MW964.18 g/mol
LogP9.32
Rot. Bonds14

About [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87378729) has the molecular formula C54H65N11O6 and a molecular weight of 964.18 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87378729
Molecular FormulaC54H65N11O6
Molecular Weight964.18 g/mol
Exact Mass963.51
IUPAC Name[(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(-c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)n3-c3ccc(N4CCCCC4)nc3)c2)[nH]1)C(C)C
InChIInChI=1S/C54H65N11O6/c1-33(2)47(60-53(68)71-6)51(66)63-26-12-18-44(63)49-56-31-40(58-49)35-14-10-16-37(28-35)42-21-22-43(65(42)39-20-23-46(55-30-39)62-24-8-7-9-25-62)38-17-11-15-36(29-38)41-32-57-50(59-41)45-19-13-27-64(45)52(67)48(34(3)4)61(5)54(69)70/h10-11,14-17,20-23,28-34,44-45,47-48H,7-9,12-13,18-19,24-27H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,69,70)/t44-,45-,47-,48-/m0/s1
InChIKeyUGGKXNKPTSOLEF-JFDKRYEBSA-N
XLogP9.32
TPSA197.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.18
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87378778
methyl N-[1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138481711
[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
CID 87378857
[(2S)-1-[(2S)-2-[5-[4-[1-(4-cyclopropylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87381542
[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 87945096
[(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87083277
[(2S)-1-[(2S)-2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 68797791
[(2S)-1-[(2S)-2-[5-[1-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67545130
[(2S)-1-[(2S)-2-[5-[2-[2,6-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66833199
[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-oxo-4H-quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66848060
[(2S)-1-[(2S)-2-[5-[6-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66982363
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67004248

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87378729) is [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(-c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)n3-c3ccc(N4CCCCC4)nc3)c2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is UGGKXNKPTSOLEF-JFDKRYEBSA-N. The full InChI is InChI=1S/C54H65N11O6/c1-33(2)47(60-53(68)71-6)51(66)63-26-12-18-44(63)49-56-31-40(58-49)35-14-10-16-37(28-35)42-21-22-43(65(42)39-20-23-46(55-30-39)62-24-8-7-9-25-62)38-17-11-15-36(29-38)41-32-57-50(59-41)45-19-13-27-64(45)52(67)48(34(3)4)61(5)54(69)70/h10-11,14-17,20-23,28-34,44-45,47-48H,7-9,12-13,18-19,24-27H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,69,70)/t44-,45-,47-,48-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 964.18 g/mol, XLogP of 9.32, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[3-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87378729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).