(E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide

C51H63N9O11S — CID 174318646

About (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide

(E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide (PubChem CID 174318646) has the molecular formula C51H63N9O11S and a molecular weight of 1010.18 g/mol. Its IUPAC name is (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
• PubChem CID: 174318646
• Molecular Formula: C51H63N9O11S
• Molecular Weight: 1010.18 g/mol
• Exact Mass: 1009.44
• IUPAC Name: (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)/C=C/C(=O)Nc2ccc(NC(=O)Nc3ccc4[nH]ccc4c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H63N9O11S/c1-33-46(72-32-55-33)35-7-5-34(6-8-35)29-54-48(65)42-28-40(61)30-60(42)49(66)47(51(2,3)4)59-45(64)31-71-26-25-70-24-23-69-22-21-68-20-19-53-43(62)15-16-44(63)56-37-9-11-38(12-10-37)57-50(67)58-39-13-14-41-36(27-39)17-18-52-41/h5-18,27,32,40,42,47,52,61H,19-26,28-31H2,1-4H3,(H,53,62)(H,54,65)(H,56,63)(H,59,64)(H2,57,58,67)/b16-15+/t40-,42+,47-/m1/s1
• InChIKey: CXQCGVXPSDDCKL-CANWGRQQSA-N
• XLogP: 4.73
• TPSA: 263.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.18
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

The IUPAC name of (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide (CID 174318646) is (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide.

What is the SMILES notation for (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

The canonical SMILES for (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)/C=C/C(=O)Nc2ccc(NC(=O)Nc3ccc4[nH]ccc4c3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

The InChIKey is CXQCGVXPSDDCKL-CANWGRQQSA-N. The full InChI is InChI=1S/C51H63N9O11S/c1-33-46(72-32-55-33)35-7-5-34(6-8-35)29-54-48(65)42-28-40(61)30-60(42)49(66)47(51(2,3)4)59-45(64)31-71-26-25-70-24-23-69-22-21-68-20-19-53-43(62)15-16-44(63)56-37-9-11-38(12-10-37)57-50(67)58-39-13-14-41-36(27-39)17-18-52-41/h5-18,27,32,40,42,47,52,61H,19-26,28-31H2,1-4H3,(H,53,62)(H,54,65)(H,56,63)(H,59,64)(H2,57,58,67)/b16-15+/t40-,42+,47-/m1/s1.

What are the key properties of (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

(E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide has a molecular weight of 1010.18 g/mol, XLogP of 4.73, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide is sourced from PubChem (CID 174318646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).