(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid

C50H59N7O11 — CID 86594973

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
SMILESCCOC(=O)CCCOc1ccc(C[C@@H](C(=O)O)N(c2nc3ccccc3o2)C(C)(C)C)cc1.O=C(CCCOc1ccc(C[C@H](Nc2nc3ccccc3o2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C26H32N2O6.C24H27N5O5/c1-5-32-23(29)11-8-16-33-19-14-12-18(13-15-19)17-21(24(30)31)28(26(2,3)4)25-27-20-9-6-7-10-22(20)34-25;30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24/h6-7,9-10,12-15,21H,5,8,11,16-17H2,1-4H3,(H,30,31);1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30)/t21-;19-/m00/s1
InChIKeyIUNCXCXOJJGTOC-UKXIYRFWSA-N
MW934.06 g/mol
LogP7.41
Rot. Bonds21

About (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid (PubChem CID 86594973) has the molecular formula C50H59N7O11 and a molecular weight of 934.06 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
PubChem CID86594973
Molecular FormulaC50H59N7O11
Molecular Weight934.06 g/mol
Exact Mass933.43
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
SMILESCCOC(=O)CCCOc1ccc(C[C@@H](C(=O)O)N(c2nc3ccccc3o2)C(C)(C)C)cc1.O=C(CCCOc1ccc(C[C@H](Nc2nc3ccccc3o2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C26H32N2O6.C24H27N5O5/c1-5-32-23(29)11-8-16-33-19-14-12-18(13-15-19)17-21(24(30)31)28(26(2,3)4)25-27-20-9-6-7-10-22(20)34-25;30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24/h6-7,9-10,12-15,21H,5,8,11,16-17H2,1-4H3,(H,30,31);1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30)/t21-;19-/m00/s1
InChIKeyIUNCXCXOJJGTOC-UKXIYRFWSA-N
XLogP7.41
TPSA240.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.06
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid with MolForge

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Related Compounds

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
ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
CID 86586121
tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
CID 57011895
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
CID 640725
(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
CID 87958425
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate
CID 67633290
2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
acetic acid;N-[2-(4-butoxyphenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032675
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid (CID 86594973) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid is CCOC(=O)CCCOc1ccc(C[C@@H](C(=O)O)N(c2nc3ccccc3o2)C(C)(C)C)cc1.O=C(CCCOc1ccc(C[C@H](Nc2nc3ccccc3o2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
The InChIKey is IUNCXCXOJJGTOC-UKXIYRFWSA-N. The full InChI is InChI=1S/C26H32N2O6.C24H27N5O5/c1-5-32-23(29)11-8-16-33-19-14-12-18(13-15-19)17-21(24(30)31)28(26(2,3)4)25-27-20-9-6-7-10-22(20)34-25;30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24/h6-7,9-10,12-15,21H,5,8,11,16-17H2,1-4H3,(H,30,31);1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30)/t21-;19-/m00/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid has a molecular weight of 934.06 g/mol, XLogP of 7.41, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 86594973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).