[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate

About [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate

[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 151038071) has the molecular formula C27H35N6O6P and a molecular weight of 570.59 g/mol. Its IUPAC name is [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name	[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID	151038071
Molecular Formula	C27H35N6O6P
Molecular Weight	570.59 g/mol
Exact Mass	570.24
IUPAC Name	[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
SMILES	CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COP(=O)(O)O)c2C)cc1)C(C1CC1)C1CC1
InChI	InChI=1S/C27H35N6O6P/c1-4-32-22(13-14-28-32)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(2)31-33(17(23)3)15-39-40(36,37)38/h9-14,19-20,24-25H,4-8,15H2,1-3H3,(H,29,35)(H,30,34)(H2,36,37,38)/t25-/m0/s1
InChIKey	MBMKWMIYDLDOLU-VWLOTQADSA-N
XLogP	3.62
TPSA	160.60 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (CID 151038071) is [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COP(=O)(O)O)c2C)cc1)C(C1CC1)C1CC1.

What is the InChIKey of [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is MBMKWMIYDLDOLU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N6O6P/c1-4-32-22(13-14-28-32)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(2)31-33(17(23)3)15-39-40(36,37)38/h9-14,19-20,24-25H,4-8,15H2,1-3H3,(H,29,35)(H,30,34)(H2,36,37,38)/t25-/m0/s1.

What are the key properties of [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 570.59 g/mol, XLogP of 3.62, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 151038071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).