tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate

C29H38N4O5 — CID 145039938

IUPACtert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate
SMILESC[C@H](CC(=O)/N=C1\CC[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](Cc2ccccc2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H38N4O5/c1-18(30-28(36)37-29(2,3)4)14-26(34)31-22-12-13-23(21(16-22)15-19-8-6-5-7-9-19)32-27(35)24-17-25(38-33-24)20-10-11-20/h5-9,17-18,20-21,23H,10-16H2,1-4H3,(H,30,36)(H,32,35)/b31-22+/t18-,21-,23+/m1/s1
InChIKeyHZWAASXYSYRTOS-YBUKKGCCSA-N
MW522.65 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate (PubChem CID 145039938) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate
PubChem CID145039938
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Nametert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate
SMILESC[C@H](CC(=O)/N=C1\CC[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](Cc2ccccc2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H38N4O5/c1-18(30-28(36)37-29(2,3)4)14-26(34)31-22-12-13-23(21(16-22)15-19-8-6-5-7-9-19)32-27(35)24-17-25(38-33-24)20-10-11-20/h5-9,17-18,20-21,23H,10-16H2,1-4H3,(H,30,36)(H,32,35)/b31-22+/t18-,21-,23+/m1/s1
InChIKeyHZWAASXYSYRTOS-YBUKKGCCSA-N
XLogP4.96
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl (2S,4S)-2-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 118947483
5-cyclopropyl-N-[1-(2-hydroxy-1-phenylethyl)-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130386779
5-cyclopropyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
CID 79252020
N-[(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 124862687
5-cyclopropyl-N-[1-(1-phenylethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 119041845
N-[4-(benzamidomethyl)-1-cyclopropylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130386430
N-[(3S,4R)-1-(4-chlorophenyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130395363
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-(5-benzyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132740
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
5-cyclopropyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
CID 130386254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate (CID 145039938) is tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate is C[C@H](CC(=O)/N=C1\CC[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](Cc2ccccc2)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate?
The InChIKey is HZWAASXYSYRTOS-YBUKKGCCSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18(30-28(36)37-29(2,3)4)14-26(34)31-22-12-13-23(21(16-22)15-19-8-6-5-7-9-19)32-27(35)24-17-25(38-33-24)20-10-11-20/h5-9,17-18,20-21,23H,10-16H2,1-4H3,(H,30,36)(H,32,35)/b31-22+/t18-,21-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[[(3R,4S)-3-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]cyclohexylidene]amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 145039938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).