(2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate

C37H48N6O9 — CID 175202178

IUPAC(2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate
SMILESCCCCOC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(N(C)C(C)=O)c2)C(=O)Nc2ccc3nc(C(=O)OCC(=O)OCC)[nH]c3c2)CC1
InChIInChI=1S/C37H48N6O9/c1-5-7-17-51-37(49)38-21-24-11-13-26(14-12-24)34(46)42-31(19-25-9-8-10-28(18-25)43(4)23(3)44)35(47)39-27-15-16-29-30(20-27)41-33(40-29)36(48)52-22-32(45)50-6-2/h8-10,15-16,18,20,24,26,31H,5-7,11-14,17,19,21-22H2,1-4H3,(H,38,49)(H,39,47)(H,40,41)(H,42,46)/t24?,26?,31-/m0/s1
InChIKeyBQGXGXAWKLCRDW-JDFKLZHYSA-N
MW720.82 g/mol
LogP4.26
Rot. Bonds16

About (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate

(2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate (PubChem CID 175202178) has the molecular formula C37H48N6O9 and a molecular weight of 720.82 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate
PubChem CID175202178
Molecular FormulaC37H48N6O9
Molecular Weight720.82 g/mol
Exact Mass720.35
IUPAC Name(2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate
SMILESCCCCOC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(N(C)C(C)=O)c2)C(=O)Nc2ccc3nc(C(=O)OCC(=O)OCC)[nH]c3c2)CC1
InChIInChI=1S/C37H48N6O9/c1-5-7-17-51-37(49)38-21-24-11-13-26(14-12-24)34(46)42-31(19-25-9-8-10-28(18-25)43(4)23(3)44)35(47)39-27-15-16-29-30(20-27)41-33(40-29)36(48)52-22-32(45)50-6-2/h8-10,15-16,18,20,24,26,31H,5-7,11-14,17,19,21-22H2,1-4H3,(H,38,49)(H,39,47)(H,40,41)(H,42,46)/t24?,26?,31-/m0/s1
InChIKeyBQGXGXAWKLCRDW-JDFKLZHYSA-N
XLogP4.26
TPSA198.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.82
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate (CID 175202178) is (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate is CCCCOC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(N(C)C(C)=O)c2)C(=O)Nc2ccc3nc(C(=O)OCC(=O)OCC)[nH]c3c2)CC1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate?
The InChIKey is BQGXGXAWKLCRDW-JDFKLZHYSA-N. The full InChI is InChI=1S/C37H48N6O9/c1-5-7-17-51-37(49)38-21-24-11-13-26(14-12-24)34(46)42-31(19-25-9-8-10-28(18-25)43(4)23(3)44)35(47)39-27-15-16-29-30(20-27)41-33(40-29)36(48)52-22-32(45)50-6-2/h8-10,15-16,18,20,24,26,31H,5-7,11-14,17,19,21-22H2,1-4H3,(H,38,49)(H,39,47)(H,40,41)(H,42,46)/t24?,26?,31-/m0/s1.
What are the key properties of (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate?
(2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate has a molecular weight of 720.82 g/mol, XLogP of 4.26, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 6-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(butoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 175202178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).