(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid

C30H35N5O6S — CID 10483616

IUPAC(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESCc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O
InChIInChI=1S/C30H35N5O6S/c1-20-16-23(22-10-4-3-5-11-22)17-21(2)28(20)42(39,40)35-26(30(37)38)19-33-29(36)25-18-24(41-34-25)12-6-8-14-31-27-13-7-9-15-32-27/h3-5,7,9-11,13,15-17,24,26,35H,6,8,12,14,18-19H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t24?,26-/m0/s1
InChIKeyVJKWDOHVIUYNBB-JKGBFCRXSA-N
MW593.71 g/mol
LogP3.64
Rot. Bonds14

About (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid

(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (PubChem CID 10483616) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
PubChem CID10483616
Molecular FormulaC30H35N5O6S
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Name(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESCc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O
InChIInChI=1S/C30H35N5O6S/c1-20-16-23(22-10-4-3-5-11-22)17-21(2)28(20)42(39,40)35-26(30(37)38)19-33-29(36)25-18-24(41-34-25)12-6-8-14-31-27-13-7-9-15-32-27/h3-5,7,9-11,13,15-17,24,26,35H,6,8,12,14,18-19H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t24?,26-/m0/s1
InChIKeyVJKWDOHVIUYNBB-JKGBFCRXSA-N
XLogP3.64
TPSA159.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (CID 10483616) is (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The InChIKey is VJKWDOHVIUYNBB-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-20-16-23(22-10-4-3-5-11-22)17-21(2)28(20)42(39,40)35-26(30(37)38)19-33-29(36)25-18-24(41-34-25)12-6-8-14-31-27-13-7-9-15-32-27/h3-5,7,9-11,13,15-17,24,26,35H,6,8,12,14,18-19H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t24?,26-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid has a molecular weight of 593.71 g/mol, XLogP of 3.64, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10483616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).