(2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C42H51ClFN9O2 — CID 118549131

IUPAC(2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]c5c4)N3c3ccc(Cl)c(F)c3)cc2[nH]1
InChIInChI=1S/C42H51ClFN9O2/c1-22(2)37(45)41(54)51-17-5-7-35(51)39-47-29-13-9-24(19-31(29)49-39)33-15-16-34(53(33)26-11-12-27(43)28(44)21-26)25-10-14-30-32(20-25)50-40(48-30)36-8-6-18-52(36)42(55)38(46)23(3)4/h9-14,19-23,33-38H,5-8,15-18,45-46H2,1-4H3,(H,47,49)(H,48,50)/t33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyPGBQNJZFVSBUIA-BAWVVKEJSA-N
MW768.38 g/mol
LogP7.61
Rot. Bonds9

About (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 118549131) has the molecular formula C42H51ClFN9O2 and a molecular weight of 768.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID118549131
Molecular FormulaC42H51ClFN9O2
Molecular Weight768.38 g/mol
Exact Mass767.38
IUPAC Name(2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]c5c4)N3c3ccc(Cl)c(F)c3)cc2[nH]1
InChIInChI=1S/C42H51ClFN9O2/c1-22(2)37(45)41(54)51-17-5-7-35(51)39-47-29-13-9-24(19-31(29)49-39)33-15-16-34(53(33)26-11-12-27(43)28(44)21-26)25-10-14-30-32(20-25)50-40(48-30)36-8-6-18-52(36)42(55)38(46)23(3)4/h9-14,19-23,33-38H,5-8,15-18,45-46H2,1-4H3,(H,47,49)(H,48,50)/t33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyPGBQNJZFVSBUIA-BAWVVKEJSA-N
XLogP7.61
TPSA153.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.38
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-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-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 118549131) is (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]c5c4)N3c3ccc(Cl)c(F)c3)cc2[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is PGBQNJZFVSBUIA-BAWVVKEJSA-N. The full InChI is InChI=1S/C42H51ClFN9O2/c1-22(2)37(45)41(54)51-17-5-7-35(51)39-47-29-13-9-24(19-31(29)49-39)33-15-16-34(53(33)26-11-12-27(43)28(44)21-26)25-10-14-30-32(20-25)50-40(48-30)36-8-6-18-52(36)42(55)38(46)23(3)4/h9-14,19-23,33-38H,5-8,15-18,45-46H2,1-4H3,(H,47,49)(H,48,50)/t33-,34-,35+,36+,37+,38+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 768.38 g/mol, XLogP of 7.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 118549131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).