(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid

C27H31BrN4O4S — CID 130296819

IUPAC(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)CC1)C(=O)O
InChIInChI=1S/C27H31BrN4O4S/c1-3-16(2)23(27(35)36)30-25(33)17-9-11-18(12-10-17)29-26(34)20-15-32(19-7-5-4-6-8-19)31-24(20)21-13-14-22(28)37-21/h4-8,13-18,23H,3,9-12H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/t16?,17?,18?,23-/m0/s1
InChIKeyPPPHDNULIGNFFP-CUQIMZJWSA-N
MW587.54 g/mol
LogP5.27
Rot. Bonds9

About (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid

(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid (PubChem CID 130296819) has the molecular formula C27H31BrN4O4S and a molecular weight of 587.54 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
PubChem CID130296819
Molecular FormulaC27H31BrN4O4S
Molecular Weight587.54 g/mol
Exact Mass586.12
IUPAC Name(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)CC1)C(=O)O
InChIInChI=1S/C27H31BrN4O4S/c1-3-16(2)23(27(35)36)30-25(33)17-9-11-18(12-10-17)29-26(34)20-15-32(19-7-5-4-6-8-19)31-24(20)21-13-14-22(28)37-21/h4-8,13-18,23H,3,9-12H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/t16?,17?,18?,23-/m0/s1
InChIKeyPPPHDNULIGNFFP-CUQIMZJWSA-N
XLogP5.27
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid (CID 130296819) is (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)C1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is PPPHDNULIGNFFP-CUQIMZJWSA-N. The full InChI is InChI=1S/C27H31BrN4O4S/c1-3-16(2)23(27(35)36)30-25(33)17-9-11-18(12-10-17)29-26(34)20-15-32(19-7-5-4-6-8-19)31-24(20)21-13-14-22(28)37-21/h4-8,13-18,23H,3,9-12H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/t16?,17?,18?,23-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 587.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 130296819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).