[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C45H46N12O5 — CID 67201338

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O
InChIInChI=1S/C45H46N12O5/c1-25(2)40(55(3)45(61)62)44(60)57-19-7-11-37(57)42-47-22-34(51-42)27-14-12-26(13-15-27)33-21-46-32-20-28(16-17-31(32)50-33)35-23-48-41(52-35)36-10-6-18-56(36)38(58)24-49-43(59)39-29-8-4-5-9-30(29)53-54-39/h4-5,8-9,12-17,20-23,25,36-37,40H,6-7,10-11,18-19,24H2,1-3H3,(H,47,51)(H,48,52)(H,49,59)(H,53,54)(H,61,62)/t36-,37-,40-/m0/s1
InChIKeyGYPXTHYXNBNIBH-HKGQQODZSA-N
MW834.94 g/mol
LogP6.34
Rot. Bonds11

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67201338) has the molecular formula C45H46N12O5 and a molecular weight of 834.94 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-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-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID67201338
Molecular FormulaC45H46N12O5
Molecular Weight834.94 g/mol
Exact Mass834.37
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O
InChIInChI=1S/C45H46N12O5/c1-25(2)40(55(3)45(61)62)44(60)57-19-7-11-37(57)42-47-22-34(51-42)27-14-12-26(13-15-27)33-21-46-32-20-28(16-17-31(32)50-33)35-23-48-41(52-35)36-10-6-18-56(36)38(58)24-49-43(59)39-29-8-4-5-9-30(29)53-54-39/h4-5,8-9,12-17,20-23,25,36-37,40H,6-7,10-11,18-19,24H2,1-3H3,(H,47,51)(H,48,52)(H,49,59)(H,53,54)(H,61,62)/t36-,37-,40-/m0/s1
InChIKeyGYPXTHYXNBNIBH-HKGQQODZSA-N
XLogP6.34
TPSA222.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.94
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-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-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67201338) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-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-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-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-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6n[nH]c7ccccc67)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is GYPXTHYXNBNIBH-HKGQQODZSA-N. The full InChI is InChI=1S/C45H46N12O5/c1-25(2)40(55(3)45(61)62)44(60)57-19-7-11-37(57)42-47-22-34(51-42)27-14-12-26(13-15-27)33-21-46-32-20-28(16-17-31(32)50-33)35-23-48-41(52-35)36-10-6-18-56(36)38(58)24-49-43(59)39-29-8-4-5-9-30(29)53-54-39/h4-5,8-9,12-17,20-23,25,36-37,40H,6-7,10-11,18-19,24H2,1-3H3,(H,47,51)(H,48,52)(H,49,59)(H,53,54)(H,61,62)/t36-,37-,40-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 834.94 g/mol, XLogP of 6.34, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(1H-indazole-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).