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

C34H46N4O7 — CID 18050750

IUPACtert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C34H46N4O7/c1-21-13-11-12-16-24(21)28(29(40)36-26(31(42)44-33(2,3)4)19-22-14-9-8-10-15-22)38(23-17-18-23)30(41)25(20-27(35)39)37-32(43)45-34(5,6)7/h8-16,23,25-26,28H,17-20H2,1-7H3,(H2,35,39)(H,36,40)(H,37,43)
InChIKeyJUSNNLQNKUMOEI-UHFFFAOYSA-N
MW622.76 g/mol
LogP3.87
Rot. Bonds12

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18050750) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18050750
Molecular FormulaC34H46N4O7
Molecular Weight622.76 g/mol
Exact Mass622.34
IUPAC Nametert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C34H46N4O7/c1-21-13-11-12-16-24(21)28(29(40)36-26(31(42)44-33(2,3)4)19-22-14-9-8-10-15-22)38(23-17-18-23)30(41)25(20-27(35)39)37-32(43)45-34(5,6)7/h8-16,23,25-26,28H,17-20H2,1-7H3,(H2,35,39)(H,36,40)(H,37,43)
InChIKeyJUSNNLQNKUMOEI-UHFFFAOYSA-N
XLogP3.87
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 2-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18068030
tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18056600
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213937
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051881
tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18215547
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18051965
tert-butyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18022400
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050747
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052058
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050730
tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213938
tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18050750) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-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]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JUSNNLQNKUMOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-21-13-11-12-16-24(21)28(29(40)36-26(31(42)44-33(2,3)4)19-22-14-9-8-10-15-22)38(23-17-18-23)30(41)25(20-27(35)39)37-32(43)45-34(5,6)7/h8-16,23,25-26,28H,17-20H2,1-7H3,(H2,35,39)(H,36,40)(H,37,43).
What are the key properties of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 622.76 g/mol, XLogP of 3.87, 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-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18050750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).