butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C30H38ClFN4O6 — CID 24829447

IUPACbutyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H38ClFN4O6/c1-5-6-18-41-29(40)36-16-14-35(15-17-36)28(39)22(12-13-24(37)42-30(2,3)4)34-27(38)23-19-21(31)25(32)26(33-23)20-10-8-7-9-11-20/h7-11,19,22H,5-6,12-18H2,1-4H3,(H,34,38)/t22-/m0/s1
InChIKeyBBHSIQIPHSSBGI-QFIPXVFZSA-N
MW605.11 g/mol
LogP4.84
Rot. Bonds10

About butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 24829447) has the molecular formula C30H38ClFN4O6 and a molecular weight of 605.11 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID24829447
Molecular FormulaC30H38ClFN4O6
Molecular Weight605.11 g/mol
Exact Mass604.25
IUPAC Namebutyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H38ClFN4O6/c1-5-6-18-41-29(40)36-16-14-35(15-17-36)28(39)22(12-13-24(37)42-30(2,3)4)34-27(38)23-19-21(31)25(32)26(33-23)20-10-8-7-9-11-20/h7-11,19,22H,5-6,12-18H2,1-4H3,(H,34,38)/t22-/m0/s1
InChIKeyBBHSIQIPHSSBGI-QFIPXVFZSA-N
XLogP4.84
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.11
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 24829447) is butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1.
What is the InChIKey of butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is BBHSIQIPHSSBGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38ClFN4O6/c1-5-6-18-41-29(40)36-16-14-35(15-17-36)28(39)22(12-13-24(37)42-30(2,3)4)34-27(38)23-19-21(31)25(32)26(33-23)20-10-8-7-9-11-20/h7-11,19,22H,5-6,12-18H2,1-4H3,(H,34,38)/t22-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 605.11 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24829447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).