4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid

C40H40N10O10 — CID 70896362

IUPAC4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid
SMILESCOc1ccc(Cn2nc(NC(=O)c3cc(NC(=O)c4cc([N+](=O)[O-])nn4Cc4ccc(OC)cc4)nn3Cc3ccc(OC)cc3)cc2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C40H40N10O10/c1-58-28-12-6-25(7-13-28)22-47-31(38(53)41-18-4-5-37(51)52)19-34(44-47)42-39(54)32-20-35(45-48(32)23-26-8-14-29(59-2)15-9-26)43-40(55)33-21-36(50(56)57)46-49(33)24-27-10-16-30(60-3)17-11-27/h6-17,19-21H,4-5,18,22-24H2,1-3H3,(H,41,53)(H,51,52)(H,42,44,54)(H,43,45,55)
InChIKeyRICNHEQIBUTLQR-UHFFFAOYSA-N
MW820.82 g/mol
LogP4.45
Rot. Bonds19

About 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid

4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid (PubChem CID 70896362) has the molecular formula C40H40N10O10 and a molecular weight of 820.82 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid
PubChem CID70896362
Molecular FormulaC40H40N10O10
Molecular Weight820.82 g/mol
Exact Mass820.29
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid
SMILESCOc1ccc(Cn2nc(NC(=O)c3cc(NC(=O)c4cc([N+](=O)[O-])nn4Cc4ccc(OC)cc4)nn3Cc3ccc(OC)cc3)cc2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C40H40N10O10/c1-58-28-12-6-25(7-13-28)22-47-31(38(53)41-18-4-5-37(51)52)19-34(44-47)42-39(54)32-20-35(45-48(32)23-26-8-14-29(59-2)15-9-26)43-40(55)33-21-36(50(56)57)46-49(33)24-27-10-16-30(60-3)17-11-27/h6-17,19-21H,4-5,18,22-24H2,1-3H3,(H,41,53)(H,51,52)(H,42,44,54)(H,43,45,55)
InChIKeyRICNHEQIBUTLQR-UHFFFAOYSA-N
XLogP4.45
TPSA248.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.82
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid (CID 70896362) is 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid is COc1ccc(Cn2nc(NC(=O)c3cc(NC(=O)c4cc([N+](=O)[O-])nn4Cc4ccc(OC)cc4)nn3Cc3ccc(OC)cc3)cc2C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid?
The InChIKey is RICNHEQIBUTLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O10/c1-58-28-12-6-25(7-13-28)22-47-31(38(53)41-18-4-5-37(51)52)19-34(44-47)42-39(54)32-20-35(45-48(32)23-26-8-14-29(59-2)15-9-26)43-40(55)33-21-36(50(56)57)46-49(33)24-27-10-16-30(60-3)17-11-27/h6-17,19-21H,4-5,18,22-24H2,1-3H3,(H,41,53)(H,51,52)(H,42,44,54)(H,43,45,55).
What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid?
4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid has a molecular weight of 820.82 g/mol, XLogP of 4.45, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70896362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).