tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate

C38H60N4O8 — CID 163736717

IUPACtert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCCOCC(CC(C)C)NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc3c(c2)N(CCOC(C)C)C(=O)C(C)(C)O3)C2CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H60N4O8/c1-11-47-23-28(18-24(2)3)39-33(43)26-19-27(22-40(21-26)36(46)50-37(6,7)8)34(44)42(29-12-13-29)30-14-15-32-31(20-30)41(16-17-48-25(4)5)35(45)38(9,10)49-32/h14-15,20,24-29H,11-13,16-19,21-23H2,1-10H3,(H,39,43)/t26-,27+,28?/m0/s1
InChIKeyLEFZFIDKMDRNFX-MDEZFMAYSA-N
MW700.92 g/mol
LogP5.55
Rot. Bonds14

About tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 163736717) has the molecular formula C38H60N4O8 and a molecular weight of 700.92 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID163736717
Molecular FormulaC38H60N4O8
Molecular Weight700.92 g/mol
Exact Mass700.44
IUPAC Nametert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCCOCC(CC(C)C)NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc3c(c2)N(CCOC(C)C)C(=O)C(C)(C)O3)C2CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H60N4O8/c1-11-47-23-28(18-24(2)3)39-33(43)26-19-27(22-40(21-26)36(46)50-37(6,7)8)34(44)42(29-12-13-29)30-14-15-32-31(20-30)41(16-17-48-25(4)5)35(45)38(9,10)49-32/h14-15,20,24-29H,11-13,16-19,21-23H2,1-10H3,(H,39,43)/t26-,27+,28?/m0/s1
InChIKeyLEFZFIDKMDRNFX-MDEZFMAYSA-N
XLogP5.55
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 143499831
tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 70313350
acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane
CID 143499916
(3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
CID 163693745
tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
CID 76606472
(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[7-fluoro-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide;hydrochloride
CID 118709238
1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate
CID 163575071
(3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
CID 143500001
(3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide
CID 163420303
tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate
CID 143499992
(3S,5R)-5-N-cyclopropyl-5-N-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-N-[(2R)-1-methoxypropan-2-yl]piperidine-3,5-dicarboxamide
CID 70314559
(3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide
CID 143499882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate (CID 163736717) is tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate is CCOCC(CC(C)C)NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc3c(c2)N(CCOC(C)C)C(=O)C(C)(C)O3)C2CC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is LEFZFIDKMDRNFX-MDEZFMAYSA-N. The full InChI is InChI=1S/C38H60N4O8/c1-11-47-23-28(18-24(2)3)39-33(43)26-19-27(22-40(21-26)36(46)50-37(6,7)8)34(44)42(29-12-13-29)30-14-15-32-31(20-30)41(16-17-48-25(4)5)35(45)38(9,10)49-32/h14-15,20,24-29H,11-13,16-19,21-23H2,1-10H3,(H,39,43)/t26-,27+,28?/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 700.92 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163736717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).