3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid

C30H38N6O6S — CID 87999953

IUPAC3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CC(=O)O)(NC(=O)c2cccc(N3CCC(Nc4ncccn4)CC3)c2)C(C)(C)C)cc1
InChIInChI=1S/C30H38N6O6S/c1-29(2,3)30(20-26(37)38,35-43(40,41)25-11-9-24(42-4)10-12-25)34-27(39)21-7-5-8-23(19-21)36-17-13-22(14-18-36)33-28-31-15-6-16-32-28/h5-12,15-16,19,22,35H,13-14,17-18,20H2,1-4H3,(H,34,39)(H,37,38)(H,31,32,33)
InChIKeyXXJWUOCWVPNDGQ-UHFFFAOYSA-N
MW610.74 g/mol
LogP3.49
Rot. Bonds11

About 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid

3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid (PubChem CID 87999953) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid
PubChem CID87999953
Molecular FormulaC30H38N6O6S
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC Name3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CC(=O)O)(NC(=O)c2cccc(N3CCC(Nc4ncccn4)CC3)c2)C(C)(C)C)cc1
InChIInChI=1S/C30H38N6O6S/c1-29(2,3)30(20-26(37)38,35-43(40,41)25-11-9-24(42-4)10-12-25)34-27(39)21-7-5-8-23(19-21)36-17-13-22(14-18-36)33-28-31-15-6-16-32-28/h5-12,15-16,19,22,35H,13-14,17-18,20H2,1-4H3,(H,34,39)(H,37,38)(H,31,32,33)
InChIKeyXXJWUOCWVPNDGQ-UHFFFAOYSA-N
XLogP3.49
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 87099974
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965
4-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 110712586
benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 174367600
4-methoxy-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 90621518
[2-(cyclopropylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109247542
3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide
CID 153403453
3-methoxy-N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]benzamide
CID 75494317
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid
CID 66671899
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 3226941

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid (CID 87999953) is 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid is COc1ccc(S(=O)(=O)NC(CC(=O)O)(NC(=O)c2cccc(N3CCC(Nc4ncccn4)CC3)c2)C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid?
The InChIKey is XXJWUOCWVPNDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-29(2,3)30(20-26(37)38,35-43(40,41)25-11-9-24(42-4)10-12-25)34-27(39)21-7-5-8-23(19-21)36-17-13-22(14-18-36)33-28-31-15-6-16-32-28/h5-12,15-16,19,22,35H,13-14,17-18,20H2,1-4H3,(H,34,39)(H,37,38)(H,31,32,33).
What are the key properties of 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid?
3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid has a molecular weight of 610.74 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)sulfonylamino]-4,4-dimethyl-3-[[3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 87999953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).