tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C35H50N4O7 — CID 18052475

IUPACtert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C35H50N4O7/c1-22-15-14-18-24(19-22)28(29(41)37-26(31(43)45-34(5,6)7)20-23-16-12-11-13-17-23)39(33(2,3)4)30(42)25(21-27(36)40)38-32(44)46-35(8,9)10/h11-19,25-26,28H,20-21H2,1-10H3,(H2,36,40)(H,37,41)(H,38,44)
InChIKeyFCOPNSSKBZVRQS-UHFFFAOYSA-N
MW638.81 g/mol
LogP4.50
Rot. Bonds11

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18052475) has the molecular formula C35H50N4O7 and a molecular weight of 638.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18052475
Molecular FormulaC35H50N4O7
Molecular Weight638.81 g/mol
Exact Mass638.37
IUPAC Nametert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C35H50N4O7/c1-22-15-14-18-24(19-22)28(29(41)37-26(31(43)45-34(5,6)7)20-23-16-12-11-13-17-23)39(33(2,3)4)30(42)25(21-27(36)40)38-32(44)46-35(8,9)10/h11-19,25-26,28H,20-21H2,1-10H3,(H2,36,40)(H,37,41)(H,38,44)
InChIKeyFCOPNSSKBZVRQS-UHFFFAOYSA-N
XLogP4.50
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052469
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18052535
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18209997
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215757
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18053795
tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18046805
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18060740
tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18046730
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18049295
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18058355
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18209982
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18210147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18052475) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is FCOPNSSKBZVRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O7/c1-22-15-14-18-24(19-22)28(29(41)37-26(31(43)45-34(5,6)7)20-23-16-12-11-13-17-23)39(33(2,3)4)30(42)25(21-27(36)40)38-32(44)46-35(8,9)10/h11-19,25-26,28H,20-21H2,1-10H3,(H2,36,40)(H,37,41)(H,38,44).
What are the key properties of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 638.81 g/mol, XLogP of 4.50, 11 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-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-tert-butylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18052475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).