tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate

C32H42N4O3 — CID 177378434

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C32H42N4O3/c1-32(2,3)39-31(38)36-28(22-23-14-6-4-7-15-23)30(37)34-21-13-5-12-20-33-29-24-16-8-10-18-26(24)35-27-19-11-9-17-25(27)29/h4,6-8,10,14-16,18,28H,5,9,11-13,17,19-22H2,1-3H3,(H,33,35)(H,34,37)(H,36,38)/t28-/m0/s1
InChIKeyTUWPYQGVEGGDFL-NDEPHWFRSA-N
MW530.71 g/mol
LogP5.95
Rot. Bonds11

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate (PubChem CID 177378434) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate
PubChem CID177378434
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C32H42N4O3/c1-32(2,3)39-31(38)36-28(22-23-14-6-4-7-15-23)30(37)34-21-13-5-12-20-33-29-24-16-8-10-18-26(24)35-27-19-11-9-17-25(27)29/h4,6-8,10,14-16,18,28H,5,9,11-13,17,19-22H2,1-3H3,(H,33,35)(H,34,37)(H,36,38)/t28-/m0/s1
InChIKeyTUWPYQGVEGGDFL-NDEPHWFRSA-N
XLogP5.95
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]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)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2,2-dimethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]propanamide
CID 24799949
benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
CID 177378450
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
CID 118717434
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N-(7-phenylheptyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 10761844
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate
CID 66549587
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate (CID 177378434) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate?
The InChIKey is TUWPYQGVEGGDFL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-32(2,3)39-31(38)36-28(22-23-14-6-4-7-15-23)30(37)34-21-13-5-12-20-33-29-24-16-8-10-18-26(24)35-27-19-11-9-17-25(27)29/h4,6-8,10,14-16,18,28H,5,9,11-13,17,19-22H2,1-3H3,(H,33,35)(H,34,37)(H,36,38)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate has a molecular weight of 530.71 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate is sourced from PubChem (CID 177378434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).