tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate

C24H33N3O6 — CID 136654808

IUPACtert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)C
InChIInChI=1S/C24H33N3O6/c1-13(2)19(20(29)18-14(3)21(30)27-22(18)31)26-17(28)12-16(15-10-8-7-9-11-15)25-23(32)33-24(4,5)6/h7-11,13,16,19,27,30-31H,12H2,1-6H3,(H,25,32)(H,26,28)/t16-,19-/m0/s1
InChIKeySIXLHPRDILNOQF-LPHOPBHVSA-N
MW459.54 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 136654808) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate
PubChem CID136654808
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nametert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)C
InChIInChI=1S/C24H33N3O6/c1-13(2)19(20(29)18-14(3)21(30)27-22(18)31)26-17(28)12-16(15-10-8-7-9-11-15)25-23(32)33-24(4,5)6/h7-11,13,16,19,27,30-31H,12H2,1-6H3,(H,25,32)(H,26,28)/t16-,19-/m0/s1
InChIKeySIXLHPRDILNOQF-LPHOPBHVSA-N
XLogP3.71
TPSA140.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-pyridin-3-ylpropyl]carbamate
CID 136601543
tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 136658287
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide
CID 136654719
N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide
CID 136601506
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide
CID 136659372
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide
CID 136505268
N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide
CID 136654036
methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate
CID 136593699
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
3-amino-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-naphthalen-2-ylpropanamide
CID 136649788
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate (CID 136654808) is tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is SIXLHPRDILNOQF-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-13(2)19(20(29)18-14(3)21(30)27-22(18)31)26-17(28)12-16(15-10-8-7-9-11-15)25-23(32)33-24(4,5)6/h7-11,13,16,19,27,30-31H,12H2,1-6H3,(H,25,32)(H,26,28)/t16-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 459.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 136654808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).