tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

C33H45N3O8 — CID 18035120

IUPACtert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCC1CC1N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C33H45N3O8/c1-20-16-26(20)36(29(40)25(19-37)35-31(42)44-33(5,6)7)27(22-14-11-15-23(38)18-22)28(39)34-24(30(41)43-32(2,3)4)17-21-12-9-8-10-13-21/h8-15,18,20,24-27,37-38H,16-17,19H2,1-7H3,(H,34,39)(H,35,42)
InChIKeyJDHLGZNGMRFACO-UHFFFAOYSA-N
MW611.74 g/mol
LogP3.63
Rot. Bonds11

About tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18035120) has the molecular formula C33H45N3O8 and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18035120
Molecular FormulaC33H45N3O8
Molecular Weight611.74 g/mol
Exact Mass611.32
IUPAC Nametert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCC1CC1N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C33H45N3O8/c1-20-16-26(20)36(29(40)25(19-37)35-31(42)44-33(5,6)7)27(22-14-11-15-23(38)18-22)28(39)34-24(30(41)43-32(2,3)4)17-21-12-9-8-10-13-21/h8-15,18,20,24-27,37-38H,16-17,19H2,1-7H3,(H,34,39)(H,35,42)
InChIKeyJDHLGZNGMRFACO-UHFFFAOYSA-N
XLogP3.63
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
CID 18069320
tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18012320
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
CID 18035270
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18032270
tert-butyl 2-[[2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029390
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18012035
tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18033710
methyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
CID 18069322
tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18035116
tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18011750
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069318
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18035120) is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC1CC1N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1.
What is the InChIKey of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JDHLGZNGMRFACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O8/c1-20-16-26(20)36(29(40)25(19-37)35-31(42)44-33(5,6)7)27(22-14-11-15-23(38)18-22)28(39)34-24(30(41)43-32(2,3)4)17-21-12-9-8-10-13-21/h8-15,18,20,24-27,37-38H,16-17,19H2,1-7H3,(H,34,39)(H,35,42).
What are the key properties of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 611.74 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18035120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).