tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate

C23H28BrClN8O4 — CID 118584118

IUPACtert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESC[C@H](NC(=O)c1nc(Br)c(N)nc1N)c1nc2cccc(Cl)c2c(=O)n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrClN8O4/c1-11(29-20(34)15-17(26)32-18(27)16(24)31-15)19-30-13-8-5-7-12(25)14(13)21(35)33(19)10-6-9-28-22(36)37-23(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,28,36)(H,29,34)(H4,26,27,32)/t11-/m0/s1
InChIKeyILBYKDQNRNTERS-NSHDSACASA-N
MW595.89 g/mol
LogP3.17
Rot. Bonds7

About tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate

tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate (PubChem CID 118584118) has the molecular formula C23H28BrClN8O4 and a molecular weight of 595.89 g/mol. Its IUPAC name is tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
PubChem CID118584118
Molecular FormulaC23H28BrClN8O4
Molecular Weight595.89 g/mol
Exact Mass594.11
IUPAC Nametert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESC[C@H](NC(=O)c1nc(Br)c(N)nc1N)c1nc2cccc(Cl)c2c(=O)n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrClN8O4/c1-11(29-20(34)15-17(26)32-18(27)16(24)31-15)19-30-13-8-5-7-12(25)14(13)21(35)33(19)10-6-9-28-22(36)37-23(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,28,36)(H,29,34)(H4,26,27,32)/t11-/m0/s1
InChIKeyILBYKDQNRNTERS-NSHDSACASA-N
XLogP3.17
TPSA180.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.89
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate (CID 118584118) is tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate is C[C@H](NC(=O)c1nc(Br)c(N)nc1N)c1nc2cccc(Cl)c2c(=O)n1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
The InChIKey is ILBYKDQNRNTERS-NSHDSACASA-N. The full InChI is InChI=1S/C23H28BrClN8O4/c1-11(29-20(34)15-17(26)32-18(27)16(24)31-15)19-30-13-8-5-7-12(25)14(13)21(35)33(19)10-6-9-28-22(36)37-23(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,28,36)(H,29,34)(H4,26,27,32)/t11-/m0/s1.
What are the key properties of tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate?
tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate has a molecular weight of 595.89 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate is sourced from PubChem (CID 118584118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).