tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate

C31H28BrN5O3 — CID 58882293

IUPACtert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C31H28BrN5O3/c1-31(2,3)40-26(38)14-24(33)30(39)35-17-9-10-19-18-6-4-5-7-20(18)27-28(22(19)13-17)37-29(36-27)23-15-34-25-11-8-16(32)12-21(23)25/h4-13,15,24,34H,14,33H2,1-3H3,(H,35,39)(H,36,37)/t24-/m0/s1
InChIKeyJUJPTTGRTUBBDX-DEOSSOPVSA-N
MW598.50 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate (PubChem CID 58882293) has the molecular formula C31H28BrN5O3 and a molecular weight of 598.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate
PubChem CID58882293
Molecular FormulaC31H28BrN5O3
Molecular Weight598.50 g/mol
Exact Mass597.14
IUPAC Nametert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C31H28BrN5O3/c1-31(2,3)40-26(38)14-24(33)30(39)35-17-9-10-19-18-6-4-5-7-20(18)27-28(22(19)13-17)37-29(36-27)23-15-34-25-11-8-16(32)12-21(23)25/h4-13,15,24,34H,14,33H2,1-3H3,(H,35,39)(H,36,37)/t24-/m0/s1
InChIKeyJUJPTTGRTUBBDX-DEOSSOPVSA-N
XLogP6.78
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate (CID 58882293) is tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](N)C(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate?
The InChIKey is JUJPTTGRTUBBDX-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H28BrN5O3/c1-31(2,3)40-26(38)14-24(33)30(39)35-17-9-10-19-18-6-4-5-7-20(18)27-28(22(19)13-17)37-29(36-27)23-15-34-25-11-8-16(32)12-21(23)25/h4-13,15,24,34H,14,33H2,1-3H3,(H,35,39)(H,36,37)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate has a molecular weight of 598.50 g/mol, XLogP of 6.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-[[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 58882293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).