tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate

C30H36N4O7 — CID 178156672

IUPACtert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate
SMILESCCOc1c(Nc2ccc(C(=O)N[C@@H](CCCCNC(=O)c3ccc(N)cc3)C(=O)OC(C)(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C30H36N4O7/c1-5-40-26-23(24(35)25(26)36)33-21-15-11-19(12-16-21)28(38)34-22(29(39)41-30(2,3)4)8-6-7-17-32-27(37)18-9-13-20(31)14-10-18/h9-16,22,33H,5-8,17,31H2,1-4H3,(H,32,37)(H,34,38)/t22-/m0/s1
InChIKeyJYLHNVVIPBQKHJ-QFIPXVFZSA-N
MW564.64 g/mol
LogP3.05
Rot. Bonds13

About tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate

tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate (PubChem CID 178156672) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate
PubChem CID178156672
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Nametert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate
SMILESCCOc1c(Nc2ccc(C(=O)N[C@@H](CCCCNC(=O)c3ccc(N)cc3)C(=O)OC(C)(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C30H36N4O7/c1-5-40-26-23(24(35)25(26)36)33-21-15-11-19(12-16-21)28(38)34-22(29(39)41-30(2,3)4)8-6-7-17-32-27(37)18-9-13-20(31)14-10-18/h9-16,22,33H,5-8,17,31H2,1-4H3,(H,32,37)(H,34,38)/t22-/m0/s1
InChIKeyJYLHNVVIPBQKHJ-QFIPXVFZSA-N
XLogP3.05
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate (CID 178156672) is tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate is CCOc1c(Nc2ccc(C(=O)N[C@@H](CCCCNC(=O)c3ccc(N)cc3)C(=O)OC(C)(C)C)cc2)c(=O)c1=O.
What is the InChIKey of tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate?
The InChIKey is JYLHNVVIPBQKHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-5-40-26-23(24(35)25(26)36)33-21-15-11-19(12-16-21)28(38)34-22(29(39)41-30(2,3)4)8-6-7-17-32-27(37)18-9-13-20(31)14-10-18/h9-16,22,33H,5-8,17,31H2,1-4H3,(H,32,37)(H,34,38)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate?
tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate has a molecular weight of 564.64 g/mol, XLogP of 3.05, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate is sourced from PubChem (CID 178156672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).