(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

C25H27ClF3N5O7 — CID 72950693

IUPAC(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
SMILESCC(O)(c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1)C(F)(F)F
InChIInChI=1S/C25H27ClF3N5O7/c1-24(41,25(27,28)29)14-2-12(3-15(26)6-14)19(8-21(38)39)34-20(37)11-30-22(40)13-4-16(7-17(35)5-13)33-23-31-9-18(36)10-32-23/h2-7,18-19,35-36,41H,8-11H2,1H3,(H,30,40)(H,34,37)(H,38,39)(H2,31,32,33)/t19-,24?/m0/s1
InChIKeyDSPGOQRHQFUQMW-XGLRFROISA-N
MW601.97 g/mol
LogP1.61
Rot. Bonds9

About (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 72950693) has the molecular formula C25H27ClF3N5O7 and a molecular weight of 601.97 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID72950693
Molecular FormulaC25H27ClF3N5O7
Molecular Weight601.97 g/mol
Exact Mass601.16
IUPAC Name(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
SMILESCC(O)(c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1)C(F)(F)F
InChIInChI=1S/C25H27ClF3N5O7/c1-24(41,25(27,28)29)14-2-12(3-15(26)6-14)19(8-21(38)39)34-20(37)11-30-22(40)13-4-16(7-17(35)5-13)33-23-31-9-18(36)10-32-23/h2-7,18-19,35-36,41H,8-11H2,1H3,(H,30,40)(H,34,37)(H,38,39)(H2,31,32,33)/t19-,24?/m0/s1
InChIKeyDSPGOQRHQFUQMW-XGLRFROISA-N
XLogP1.61
TPSA192.61 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.97
LogP ≤ 51.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[3-chloro-5-(difluoromethyl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198068
(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 86709949
(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130177149
(3S)-3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198063
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 72948964
4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
CID 59897800
N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
CID 130349869
3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 142014769
(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane
CID 142920756
N-[(4R)-4-[3-bromo-5-(difluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-[3-chloro-5-(difluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-(3,5-dibromophenyl)-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
CID 158945624
ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 86709948
(3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid
CID 142920758

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (CID 72950693) is (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is CC(O)(c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1)C(F)(F)F.
What is the InChIKey of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is DSPGOQRHQFUQMW-XGLRFROISA-N. The full InChI is InChI=1S/C25H27ClF3N5O7/c1-24(41,25(27,28)29)14-2-12(3-15(26)6-14)19(8-21(38)39)34-20(37)11-30-22(40)13-4-16(7-17(35)5-13)33-23-31-9-18(36)10-32-23/h2-7,18-19,35-36,41H,8-11H2,1H3,(H,30,40)(H,34,37)(H,38,39)(H2,31,32,33)/t19-,24?/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 601.97 g/mol, XLogP of 1.61, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 72950693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).