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

C23H32N4O6 — CID 136601543

IUPACtert-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
SMILESCc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(NC(=O)OC(C)(C)C)c1cccnc1)C(C)C
InChIInChI=1S/C23H32N4O6/c1-12(2)18(19(29)17-13(3)20(30)27-21(17)31)26-16(28)10-15(14-8-7-9-24-11-14)25-22(32)33-23(4,5)6/h7-9,11-12,15,18,27,30-31H,10H2,1-6H3,(H,25,32)(H,26,28)/t15?,18-/m0/s1
InChIKeyRVIBWIIIOBMAAW-PKHIMPSTSA-N
MW460.53 g/mol
LogP3.11
Rot. Bonds8

About 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

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 (PubChem CID 136601543) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID136601543
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Nametert-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
SMILESCc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(NC(=O)OC(C)(C)C)c1cccnc1)C(C)C
InChIInChI=1S/C23H32N4O6/c1-12(2)18(19(29)17-13(3)20(30)27-21(17)31)26-16(28)10-15(14-8-7-9-24-11-14)25-22(32)33-23(4,5)6/h7-9,11-12,15,18,27,30-31H,10H2,1-6H3,(H,25,32)(H,26,28)/t15?,18-/m0/s1
InChIKeyRVIBWIIIOBMAAW-PKHIMPSTSA-N
XLogP3.11
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
CID 101396596
(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
(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
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
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
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)CC(NC(=O)OC(C)(C)C)c1cccnc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is RVIBWIIIOBMAAW-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-12(2)18(19(29)17-13(3)20(30)27-21(17)31)26-16(28)10-15(14-8-7-9-24-11-14)25-22(32)33-23(4,5)6/h7-9,11-12,15,18,27,30-31H,10H2,1-6H3,(H,25,32)(H,26,28)/t15?,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136601543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).