(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid

C27H35N5O7 — CID 90451156

IUPAC(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(-c2cnn3ccc(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc23)c1)C(=O)O
InChIInChI=1S/C27H35N5O7/c1-17(23(33)34)37-19-10-8-9-18(15-19)20-16-29-32-13-11-21(30-22(20)32)31(25(36)39-27(5,6)7)14-12-28-24(35)38-26(2,3)4/h8-11,13,15-17H,12,14H2,1-7H3,(H,28,35)(H,33,34)/t17-/m0/s1
InChIKeyLAVMKTGRAXVSRB-KRWDZBQOSA-N
MW541.61 g/mol
LogP4.51
Rot. Bonds8

About (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid

(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid (PubChem CID 90451156) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid
PubChem CID90451156
Molecular FormulaC27H35N5O7
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC Name(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(-c2cnn3ccc(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc23)c1)C(=O)O
InChIInChI=1S/C27H35N5O7/c1-17(23(33)34)37-19-10-8-9-18(15-19)20-16-29-32-13-11-21(30-22(20)32)31(25(36)39-27(5,6)7)14-12-28-24(35)38-26(2,3)4/h8-11,13,15-17H,12,14H2,1-7H3,(H,28,35)(H,33,34)/t17-/m0/s1
InChIKeyLAVMKTGRAXVSRB-KRWDZBQOSA-N
XLogP4.51
TPSA144.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid with MolForge

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Related Compounds

tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 90296373
tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate
CID 90293677
tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
CID 90293696
methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate
CID 90446933
tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate
CID 90448137
tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
CID 90448235
tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
CID 134499343
1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one
CID 123857226
N-[3-[5-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 24992595
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472134
2-[3-(2-methylphenyl)phenoxy]propanoic acid
CID 82044805
N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 172851572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid (CID 90451156) is (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid is C[C@H](Oc1cccc(-c2cnn3ccc(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc23)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid?
The InChIKey is LAVMKTGRAXVSRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-17(23(33)34)37-19-10-8-9-18(15-19)20-16-29-32-13-11-21(30-22(20)32)31(25(36)39-27(5,6)7)14-12-28-24(35)38-26(2,3)4/h8-11,13,15-17H,12,14H2,1-7H3,(H,28,35)(H,33,34)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid?
(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid has a molecular weight of 541.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 90451156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).