2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid

C24H26N6O5 — CID 10277353

IUPAC2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(CCc1ccc(C(=O)NCC(Nc2nc3ccccc3o2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H26N6O5/c31-20(30-23-25-12-3-13-26-23)11-8-15-6-9-16(10-7-15)21(32)27-14-18(22(33)34)29-24-28-17-4-1-2-5-19(17)35-24/h1-2,4-7,9-10,18H,3,8,11-14H2,(H,27,32)(H,28,29)(H,33,34)(H2,25,26,30,31)
InChIKeySUWUMIXGJWWPCR-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.52
Rot. Bonds9

About 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid

2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid (PubChem CID 10277353) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
PubChem CID10277353
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(CCc1ccc(C(=O)NCC(Nc2nc3ccccc3o2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H26N6O5/c31-20(30-23-25-12-3-13-26-23)11-8-15-6-9-16(10-7-15)21(32)27-14-18(22(33)34)29-24-28-17-4-1-2-5-19(17)35-24/h1-2,4-7,9-10,18H,3,8,11-14H2,(H,27,32)(H,28,29)(H,33,34)(H2,25,26,30,31)
InChIKeySUWUMIXGJWWPCR-UHFFFAOYSA-N
XLogP1.52
TPSA157.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
CID 10303519
tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate
CID 15550491
3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid
CID 15453303
(2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid
CID 20587795
3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid
CID 20587796
(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 15453302
(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 59042636
4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
CID 167576537
2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 155083668
2-(1,3-benzoxazol-2-ylamino)-2-phenylacetic acid
CID 62111311
(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 69490671

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid (CID 10277353) is 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid is O=C(CCc1ccc(C(=O)NCC(Nc2nc3ccccc3o2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
The InChIKey is SUWUMIXGJWWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c31-20(30-23-25-12-3-13-26-23)11-8-15-6-9-16(10-7-15)21(32)27-14-18(22(33)34)29-24-28-17-4-1-2-5-19(17)35-24/h1-2,4-7,9-10,18H,3,8,11-14H2,(H,27,32)(H,28,29)(H,33,34)(H2,25,26,30,31).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid has a molecular weight of 478.51 g/mol, XLogP of 1.52, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10277353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).