tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate

C43H59N5O10 — CID 70060351

IUPACtert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate
SMILESCOc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)CC(N)C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C43H59N5O10/c1-27-17-20-32(34(25-27)56-23-13-12-21-46-35(49)26-31(44)40(52)57-42(2,3)4)48(8)39(51)29-18-19-30(38(54-9)36(29)45)37(50)28-15-10-11-16-33(28)55-24-14-22-47-41(53)58-43(5,6)7/h10-11,15-20,25,31H,12-14,21-24,26,44-45H2,1-9H3,(H,46,49)(H,47,53)
InChIKeyQZRFJUQDYIMWGD-UHFFFAOYSA-N
MW805.97 g/mol
LogP5.72
Rot. Bonds19

About tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate

tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate (PubChem CID 70060351) has the molecular formula C43H59N5O10 and a molecular weight of 805.97 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate
PubChem CID70060351
Molecular FormulaC43H59N5O10
Molecular Weight805.97 g/mol
Exact Mass805.43
IUPAC Nametert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate
SMILESCOc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)CC(N)C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C43H59N5O10/c1-27-17-20-32(34(25-27)56-23-13-12-21-46-35(49)26-31(44)40(52)57-42(2,3)4)48(8)39(51)29-18-19-30(38(54-9)36(29)45)37(50)28-15-10-11-16-33(28)55-24-14-22-47-41(53)58-43(5,6)7/h10-11,15-20,25,31H,12-14,21-24,26,44-45H2,1-9H3,(H,46,49)(H,47,53)
InChIKeyQZRFJUQDYIMWGD-UHFFFAOYSA-N
XLogP5.72
TPSA210.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.97
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
CID 70058584
tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
CID 70059175
tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
CID 18791195
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791479
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791391
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791494
3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid
CID 151924096
2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 142630810
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate (CID 70060351) is tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate is COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)CC(N)C(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate?
The InChIKey is QZRFJUQDYIMWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N5O10/c1-27-17-20-32(34(25-27)56-23-13-12-21-46-35(49)26-31(44)40(52)57-42(2,3)4)48(8)39(51)29-18-19-30(38(54-9)36(29)45)37(50)28-15-10-11-16-33(28)55-24-14-22-47-41(53)58-43(5,6)7/h10-11,15-20,25,31H,12-14,21-24,26,44-45H2,1-9H3,(H,46,49)(H,47,53).
What are the key properties of tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate?
tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate has a molecular weight of 805.97 g/mol, XLogP of 5.72, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[4-[2-[[2-amino-3-methoxy-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]benzoyl]-methylamino]-5-methylphenoxy]butylamino]-4-oxobutanoate is sourced from PubChem (CID 70060351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).