tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate

C39H51N3O7 — CID 18215037

IUPACtert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
SMILESCc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)ccc1O
InChIInChI=1S/C39H51N3O7/c1-25(2)42(35(45)30(23-27-16-12-10-13-17-27)41-37(47)49-39(7,8)9)33(29-20-21-32(43)26(3)22-29)34(44)40-31(36(46)48-38(4,5)6)24-28-18-14-11-15-19-28/h10-22,25,30-31,33,43H,23-24H2,1-9H3,(H,40,44)(H,41,47)
InChIKeyTZGVCIHWXCILAN-UHFFFAOYSA-N
MW673.85 g/mol
LogP6.18
Rot. Bonds12

About tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18215037) has the molecular formula C39H51N3O7 and a molecular weight of 673.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID18215037
Molecular FormulaC39H51N3O7
Molecular Weight673.85 g/mol
Exact Mass673.37
IUPAC Nametert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
SMILESCc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)ccc1O
InChIInChI=1S/C39H51N3O7/c1-25(2)42(35(45)30(23-27-16-12-10-13-17-27)41-37(47)49-39(7,8)9)33(29-20-21-32(43)26(3)22-29)34(44)40-31(36(46)48-38(4,5)6)24-28-18-14-11-15-19-28/h10-22,25,30-31,33,43H,23-24H2,1-9H3,(H,40,44)(H,41,47)
InChIKeyTZGVCIHWXCILAN-UHFFFAOYSA-N
XLogP6.18
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.85
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18017645
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18213327
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18068675
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18011660
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 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18055550
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034535
tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18010520
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18026765
tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18057365
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
CID 18033605
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]-3-phenylpropanoate
CID 18015080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (CID 18215037) is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is Cc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)ccc1O.
What is the InChIKey of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is TZGVCIHWXCILAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O7/c1-25(2)42(35(45)30(23-27-16-12-10-13-17-27)41-37(47)49-39(7,8)9)33(29-20-21-32(43)26(3)22-29)34(44)40-31(36(46)48-38(4,5)6)24-28-18-14-11-15-19-28/h10-22,25,30-31,33,43H,23-24H2,1-9H3,(H,40,44)(H,41,47).
What are the key properties of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 673.85 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18215037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).