(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C38H43F2N7O2 — CID 67477153

IUPAC(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]5)cc4)ccc32)[nH]1
InChIInChI=1S/C38H43F2N7O2/c1-21(2)16-32(48)47-20-38(39,40)18-31(47)36-43-28-14-12-26-17-25(11-13-27(26)34(28)45-36)23-7-9-24(10-8-23)29-19-42-35(44-29)30-6-5-15-46(30)37(49)33(41)22(3)4/h7-14,17,19,21-22,30-31,33H,5-6,15-16,18,20,41H2,1-4H3,(H,42,44)(H,43,45)/t30-,31-,33-/m0/s1
InChIKeyTXHFILJKKHGELU-PHDGFQFKSA-N
MW667.81 g/mol
LogP7.37
Rot. Bonds8

About (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 67477153) has the molecular formula C38H43F2N7O2 and a molecular weight of 667.81 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID67477153
Molecular FormulaC38H43F2N7O2
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Name(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]5)cc4)ccc32)[nH]1
InChIInChI=1S/C38H43F2N7O2/c1-21(2)16-32(48)47-20-38(39,40)18-31(47)36-43-28-14-12-26-17-25(11-13-27(26)34(28)45-36)23-7-9-24(10-8-23)29-19-42-35(44-29)30-6-5-15-46(30)37(49)33(41)22(3)4/h7-14,17,19,21-22,30-31,33H,5-6,15-16,18,20,41H2,1-4H3,(H,42,44)(H,43,45)/t30-,31-,33-/m0/s1
InChIKeyTXHFILJKKHGELU-PHDGFQFKSA-N
XLogP7.37
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 67477153) is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]5)cc4)ccc32)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is TXHFILJKKHGELU-PHDGFQFKSA-N. The full InChI is InChI=1S/C38H43F2N7O2/c1-21(2)16-32(48)47-20-38(39,40)18-31(47)36-43-28-14-12-26-17-25(11-13-27(26)34(28)45-36)23-7-9-24(10-8-23)29-19-42-35(44-29)30-6-5-15-46(30)37(49)33(41)22(3)4/h7-14,17,19,21-22,30-31,33H,5-6,15-16,18,20,41H2,1-4H3,(H,42,44)(H,43,45)/t30-,31-,33-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 667.81 g/mol, XLogP of 7.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 67477153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).