[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate

C28H31ClFN5O7 — CID 123343543

IUPAC[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCOC(=O)C(N)C(C)C)[nH]n1
InChIInChI=1S/C28H31ClFN5O7/c1-15(2)25(31)28(40)42-14-41-27(39)24(37)13-35(34-26(38)23-11-22(16(3)36)32-33-23)12-17-4-6-18(7-5-17)20-10-19(29)8-9-21(20)30/h4-11,15,24-25,37H,12-14,31H2,1-3H3,(H,32,33)(H,34,38)
InChIKeyRWYCBQXVUGRZGP-UHFFFAOYSA-N
MW604.04 g/mol
LogP2.61
Rot. Bonds13

About [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate

[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate (PubChem CID 123343543) has the molecular formula C28H31ClFN5O7 and a molecular weight of 604.04 g/mol. Its IUPAC name is [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate
PubChem CID123343543
Molecular FormulaC28H31ClFN5O7
Molecular Weight604.04 g/mol
Exact Mass603.19
IUPAC Name[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCOC(=O)C(N)C(C)C)[nH]n1
InChIInChI=1S/C28H31ClFN5O7/c1-15(2)25(31)28(40)42-14-41-27(39)24(37)13-35(34-26(38)23-11-22(16(3)36)32-33-23)12-17-4-6-18(7-5-17)20-10-19(29)8-9-21(20)30/h4-11,15,24-25,37H,12-14,31H2,1-3H3,(H,32,33)(H,34,38)
InChIKeyRWYCBQXVUGRZGP-UHFFFAOYSA-N
XLogP2.61
TPSA176.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.04
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate?
The IUPAC name of [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate (CID 123343543) is [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate?
The canonical SMILES for [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCOC(=O)C(N)C(C)C)[nH]n1.
What is the InChIKey of [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate?
The InChIKey is RWYCBQXVUGRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O7/c1-15(2)25(31)28(40)42-14-41-27(39)24(37)13-35(34-26(38)23-11-22(16(3)36)32-33-23)12-17-4-6-18(7-5-17)20-10-19(29)8-9-21(20)30/h4-11,15,24-25,37H,12-14,31H2,1-3H3,(H,32,33)(H,34,38).
What are the key properties of [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate?
[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate has a molecular weight of 604.04 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 123343543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).