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

C28H27BrN4O5S — CID 130296828

IUPAC(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1)C(=O)O
InChIInChI=1S/C28H27BrN4O5S/c1-4-16(2)24(28(36)37)31-26(34)17-10-11-21(38-3)20(14-17)30-27(35)19-15-33(18-8-6-5-7-9-18)32-25(19)22-12-13-23(29)39-22/h5-16,24H,4H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)/t16-,24-/m0/s1
InChIKeyYRUZGVVMCBSHJQ-FYSMJZIKSA-N
MW611.52 g/mol
LogP5.85
Rot. Bonds10

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

(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid (PubChem CID 130296828) has the molecular formula C28H27BrN4O5S and a molecular weight of 611.52 g/mol. Its IUPAC name is (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid
PubChem CID130296828
Molecular FormulaC28H27BrN4O5S
Molecular Weight611.52 g/mol
Exact Mass610.09
IUPAC Name(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1)C(=O)O
InChIInChI=1S/C28H27BrN4O5S/c1-4-16(2)24(28(36)37)31-26(34)17-10-11-21(38-3)20(14-17)30-27(35)19-15-33(18-8-6-5-7-9-18)32-25(19)22-12-13-23(29)39-22/h5-16,24H,4H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)/t16-,24-/m0/s1
InChIKeyYRUZGVVMCBSHJQ-FYSMJZIKSA-N
XLogP5.85
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
CID 142738655
(2S)-2-[[4-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 130296819
N-(2-methoxy-5-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 7778291
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 142738790
3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 142738692
N-(5-acetamido-2-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 42282110
3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
CID 142738881
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55595337
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carbohydrazide
CID 46663736
3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 142738851
N-(5-chloro-2,4-dimethoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 26210602
(2S,3S)-2-[(4-methoxy-3-pyridin-2-ylbenzoyl)amino]-3-methylpentanoic acid
CID 120517382

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid (CID 130296828) is (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid?
The InChIKey is YRUZGVVMCBSHJQ-FYSMJZIKSA-N. The full InChI is InChI=1S/C28H27BrN4O5S/c1-4-16(2)24(28(36)37)31-26(34)17-10-11-21(38-3)20(14-17)30-27(35)19-15-33(18-8-6-5-7-9-18)32-25(19)22-12-13-23(29)39-22/h5-16,24H,4H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)/t16-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid has a molecular weight of 611.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 130296828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).