3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C37H36N6O8 — CID 59948264

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cc2)Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C37H36N6O8/c1-2-50-35(47)27-16-18-28(19-17-27)39-36(48)43(22-32-40-29-10-6-7-11-30(29)41-32)21-24-12-14-26(15-13-24)33(44)38-20-31(34(45)46)42-37(49)51-23-25-8-4-3-5-9-25/h3-19,31H,2,20-23H2,1H3,(H,38,44)(H,39,48)(H,40,41)(H,42,49)(H,45,46)
InChIKeyREEYDGOQUGPCNO-UHFFFAOYSA-N
MW692.73 g/mol
LogP5.08
Rot. Bonds14

About 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59948264) has the molecular formula C37H36N6O8 and a molecular weight of 692.73 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59948264
Molecular FormulaC37H36N6O8
Molecular Weight692.73 g/mol
Exact Mass692.26
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cc2)Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C37H36N6O8/c1-2-50-35(47)27-16-18-28(19-17-27)39-36(48)43(22-32-40-29-10-6-7-11-30(29)41-32)21-24-12-14-26(15-13-24)33(44)38-20-31(34(45)46)42-37(49)51-23-25-8-4-3-5-9-25/h3-19,31H,2,20-23H2,1H3,(H,38,44)(H,39,48)(H,40,41)(H,42,49)(H,45,46)
InChIKeyREEYDGOQUGPCNO-UHFFFAOYSA-N
XLogP5.08
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.73
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59948264) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cc2)Cc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is REEYDGOQUGPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O8/c1-2-50-35(47)27-16-18-28(19-17-27)39-36(48)43(22-32-40-29-10-6-7-11-30(29)41-32)21-24-12-14-26(15-13-24)33(44)38-20-31(34(45)46)42-37(49)51-23-25-8-4-3-5-9-25/h3-19,31H,2,20-23H2,1H3,(H,38,44)(H,39,48)(H,40,41)(H,42,49)(H,45,46).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 692.73 g/mol, XLogP of 5.08, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).