tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C28H39N3O5 — CID 54273530

IUPACtert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccccc1)[C@H](C)C(N)=O
InChIInChI=1S/C28H39N3O5/c1-18-15-22(32)16-19(2)23(18)17-24(30-27(35)36-28(4,5)6)26(34)31(20(3)25(29)33)14-10-13-21-11-8-7-9-12-21/h7-9,11-12,15-16,20,24,32H,10,13-14,17H2,1-6H3,(H2,29,33)(H,30,35)/t20-,24?/m1/s1
InChIKeyRLUWNSZLZJVZMW-CGHJUBPDSA-N
MW497.64 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54273530) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID54273530
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccccc1)[C@H](C)C(N)=O
InChIInChI=1S/C28H39N3O5/c1-18-15-22(32)16-19(2)23(18)17-24(30-27(35)36-28(4,5)6)26(34)31(20(3)25(29)33)14-10-13-21-11-8-7-9-12-21/h7-9,11-12,15-16,20,24,32H,10,13-14,17H2,1-6H3,(H2,29,33)(H,30,35)/t20-,24?/m1/s1
InChIKeyRLUWNSZLZJVZMW-CGHJUBPDSA-N
XLogP3.78
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54035221
methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate
CID 70386010
[4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate
CID 54387268
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54475906
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 67342808
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 70437580
benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 134251645
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14208564
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14620746
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
CID 18611880
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 54114918
tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 134251966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 54273530) is tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccccc1)[C@H](C)C(N)=O.
What is the InChIKey of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is RLUWNSZLZJVZMW-CGHJUBPDSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-18-15-22(32)16-19(2)23(18)17-24(30-27(35)36-28(4,5)6)26(34)31(20(3)25(29)33)14-10-13-21-11-8-7-9-12-21/h7-9,11-12,15-16,20,24,32H,10,13-14,17H2,1-6H3,(H2,29,33)(H,30,35)/t20-,24?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54273530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).