(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C89H117N19O18 — CID 158424338

IUPAC(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCC(C)C[C@H](CC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.CC(C)C[C@H](CC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1nc2ccccc2[nH]1)CC(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)C.O=C(O)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H30N4O5.C22H29N5O4.C22H27N5O3.C14H25N3O4.C8H6N2O2/c1-13(2)10-15(12-19(28)20-25-16-6-4-5-7-17(16)26-20)22(30)27-18(23(31)32-3)11-14-8-9-24-21(14)29;1-12(2)9-14(11-18(28)20-25-15-5-3-4-6-16(15)26-20)22(31)27-17(19(23)29)10-13-7-8-24-21(13)30;1-13(2)9-15(11-19(28)20-26-17-5-3-4-6-18(17)27-20)22(30)25-16(12-23)10-14-7-8-24-21(14)29;1-8(2)6-10(15)13(19)17-11(14(20)21-3)7-9-4-5-16-12(9)18;11-8(12)7-9-5-3-1-2-4-6(5)10-7/h4-7,13-15,18H,8-12H2,1-3H3,(H,24,29)(H,25,26)(H,27,30);3-6,12-14,17H,7-11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,26)(H,27,31);3-6,13-16H,7-11H2,1-2H3,(H,24,29)(H,25,30)(H,26,27);8-11H,4-7,15H2,1-3H3,(H,16,18)(H,17,19);1-4H,(H,9,10)(H,11,12)/t14-,15+,18-;13-,14+,17-;14-,15+,16-;9-,10-,11-;/m0000./s1
InChIKeyHAWDASQEHFTYLG-FTZIFKQBSA-N
MW1741.03 g/mol
LogP6.41
Rot. Bonds37

About (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 158424338) has the molecular formula C89H117N19O18 and a molecular weight of 1741.03 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID158424338
Molecular FormulaC89H117N19O18
Molecular Weight1741.03 g/mol
Exact Mass1739.88
IUPAC Name(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCC(C)C[C@H](CC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.CC(C)C[C@H](CC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1nc2ccccc2[nH]1)CC(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)C.O=C(O)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H30N4O5.C22H29N5O4.C22H27N5O3.C14H25N3O4.C8H6N2O2/c1-13(2)10-15(12-19(28)20-25-16-6-4-5-7-17(16)26-20)22(30)27-18(23(31)32-3)11-14-8-9-24-21(14)29;1-12(2)9-14(11-18(28)20-25-15-5-3-4-6-16(15)26-20)22(31)27-17(19(23)29)10-13-7-8-24-21(13)30;1-13(2)9-15(11-19(28)20-26-17-5-3-4-6-18(17)27-20)22(30)25-16(12-23)10-14-7-8-24-21(14)29;1-8(2)6-10(15)13(19)17-11(14(20)21-3)7-9-4-5-16-12(9)18;11-8(12)7-9-5-3-1-2-4-6(5)10-7/h4-7,13-15,18H,8-12H2,1-3H3,(H,24,29)(H,25,26)(H,27,30);3-6,12-14,17H,7-11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,26)(H,27,31);3-6,13-16H,7-11H2,1-2H3,(H,24,29)(H,25,30)(H,26,27);8-11H,4-7,15H2,1-3H3,(H,16,18)(H,17,19);1-4H,(H,9,10)(H,11,12)/t14-,15+,18-;13-,14+,17-;14-,15+,16-;9-,10-,11-;/m0000./s1
InChIKeyHAWDASQEHFTYLG-FTZIFKQBSA-N
XLogP6.41
TPSA581.53 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms126
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.03
LogP ≤ 56.41
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Analyze (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 158424338) is (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is CC(C)C[C@H](CC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.CC(C)C[C@H](CC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1nc2ccccc2[nH]1)CC(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)C.O=C(O)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is HAWDASQEHFTYLG-FTZIFKQBSA-N. The full InChI is InChI=1S/C23H30N4O5.C22H29N5O4.C22H27N5O3.C14H25N3O4.C8H6N2O2/c1-13(2)10-15(12-19(28)20-25-16-6-4-5-7-17(16)26-20)22(30)27-18(23(31)32-3)11-14-8-9-24-21(14)29;1-12(2)9-14(11-18(28)20-25-15-5-3-4-6-16(15)26-20)22(31)27-17(19(23)29)10-13-7-8-24-21(13)30;1-13(2)9-15(11-19(28)20-26-17-5-3-4-6-18(17)27-20)22(30)25-16(12-23)10-14-7-8-24-21(14)29;1-8(2)6-10(15)13(19)17-11(14(20)21-3)7-9-4-5-16-12(9)18;11-8(12)7-9-5-3-1-2-4-6(5)10-7/h4-7,13-15,18H,8-12H2,1-3H3,(H,24,29)(H,25,26)(H,27,30);3-6,12-14,17H,7-11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,26)(H,27,31);3-6,13-16H,7-11H2,1-2H3,(H,24,29)(H,25,30)(H,26,27);8-11H,4-7,15H2,1-3H3,(H,16,18)(H,17,19);1-4H,(H,9,10)(H,11,12)/t14-,15+,18-;13-,14+,17-;14-,15+,16-;9-,10-,11-;/m0000./s1.
What are the key properties of (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 1741.03 g/mol, XLogP of 6.41, 37 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 158424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).