tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate

C24H28N4O4 — CID 22849507

IUPACtert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)28(21(29)18(25)12-15-8-5-4-6-9-15)17-13-16-10-7-11-19-20(16)27(14-17)22(30)26-19/h4-11,17-18H,12-14,25H2,1-3H3,(H,26,30)/t17?,18-/m0/s1
InChIKeyNWRVXMPGTQQXGB-ZVAWYAOSSA-N
MW436.51 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate

tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate (PubChem CID 22849507) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate
PubChem CID22849507
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)28(21(29)18(25)12-15-8-5-4-6-9-15)17-13-16-10-7-11-19-20(16)27(14-17)22(30)26-19/h4-11,17-18H,12-14,25H2,1-3H3,(H,26,30)/t17?,18-/m0/s1
InChIKeyNWRVXMPGTQQXGB-ZVAWYAOSSA-N
XLogP2.59
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate (CID 22849507) is tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate is CC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C1Cc2cccc3[nH]c(=O)n(c23)C1.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate?
The InChIKey is NWRVXMPGTQQXGB-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)28(21(29)18(25)12-15-8-5-4-6-9-15)17-13-16-10-7-11-19-20(16)27(14-17)22(30)26-19/h4-11,17-18H,12-14,25H2,1-3H3,(H,26,30)/t17?,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate?
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate has a molecular weight of 436.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)carbamate is sourced from PubChem (CID 22849507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).