butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate

C25H31ClFN5O6 — CID 170314825

IUPACbutyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CN(NC(=O)C(C(C)C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)CF
InChIInChI=1S/C25H31ClFN5O6/c1-4-5-11-38-21(34)14-32(20(33)13-27)30-24(36)22(15(2)3)31-10-6-7-19(25(31)37)29-23(35)16-8-9-18(28)17(26)12-16/h6-10,12,15,22H,4-5,11,13-14,28H2,1-3H3,(H,29,35)(H,30,36)
InChIKeyXWDCPFSXNVYRKO-UHFFFAOYSA-N
MW552.00 g/mol
LogP2.71
Rot. Bonds11

About butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate

butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate (PubChem CID 170314825) has the molecular formula C25H31ClFN5O6 and a molecular weight of 552.00 g/mol. Its IUPAC name is butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate
PubChem CID170314825
Molecular FormulaC25H31ClFN5O6
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Namebutyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CN(NC(=O)C(C(C)C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)CF
InChIInChI=1S/C25H31ClFN5O6/c1-4-5-11-38-21(34)14-32(20(33)13-27)30-24(36)22(15(2)3)31-10-6-7-19(25(31)37)29-23(35)16-8-9-18(28)17(26)12-16/h6-10,12,15,22H,4-5,11,13-14,28H2,1-3H3,(H,29,35)(H,30,36)
InChIKeyXWDCPFSXNVYRKO-UHFFFAOYSA-N
XLogP2.71
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-((3R,5S)-4-(4-amino-3,5-dichlorobenzoyl)-3,5-dimethylpiperazin-1-yl)acetate
CID 44420233
Tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate
CID 18623752
1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 22977505
(2S,4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 57580270
(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 59043856
(2S,4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 59124508
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 89206557
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 89282915
1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(5-ethoxy-2-methyloct-1-en-4-yl)-4-fluoropyrrolidine-2-carboxamide
CID 141964755
Methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate
CID 170314701
4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide
CID 170314719
ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
CID 170314732

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
The IUPAC name of butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate (CID 170314825) is butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate.
What is the SMILES notation for butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
The canonical SMILES for butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate is CCCCOC(=O)CN(NC(=O)C(C(C)C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)CF.
What is the InChIKey of butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
The InChIKey is XWDCPFSXNVYRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O6/c1-4-5-11-38-21(34)14-32(20(33)13-27)30-24(36)22(15(2)3)31-10-6-7-19(25(31)37)29-23(35)16-8-9-18(28)17(26)12-16/h6-10,12,15,22H,4-5,11,13-14,28H2,1-3H3,(H,29,35)(H,30,36).
What are the key properties of butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate has a molecular weight of 552.00 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate is sourced from PubChem (CID 170314825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).