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

C24H28N4O4 — CID 54472930

IUPACtert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@H](Cc1ccccc1)NC1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)27-21(29)19(12-15-8-5-4-6-9-15)25-17-13-16-10-7-11-18-20(16)28(14-17)22(30)26-18/h4-11,17,19,25H,12-14H2,1-3H3,(H,26,30)(H,27,29,31)/t17?,19-/m0/s1
InChIKeyXJOHYFXLZDNOOO-NNBQYGFHSA-N
MW436.51 g/mol
LogP2.51
Rot. Bonds5

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

tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate (PubChem CID 54472930) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate
PubChem CID54472930
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@H](Cc1ccccc1)NC1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)27-21(29)19(12-15-8-5-4-6-9-15)25-17-13-16-10-7-11-18-20(16)28(14-17)22(30)26-18/h4-11,17,19,25H,12-14H2,1-3H3,(H,26,30)(H,27,29,31)/t17?,19-/m0/s1
InChIKeyXJOHYFXLZDNOOO-NNBQYGFHSA-N
XLogP2.51
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
CID 54072959
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
CID 101486195
CID 101486195
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
CID 70445877
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate (CID 54472930) is tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@H](Cc1ccccc1)NC1Cc2cccc3[nH]c(=O)n(c23)C1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate?
The InChIKey is XJOHYFXLZDNOOO-NNBQYGFHSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)27-21(29)19(12-15-8-5-4-6-9-15)25-17-13-16-10-7-11-18-20(16)28(14-17)22(30)26-18/h4-11,17,19,25H,12-14H2,1-3H3,(H,26,30)(H,27,29,31)/t17?,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate?
tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl)amino]-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 54472930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).