[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C30H43N5O6 — CID 11307619

IUPAC[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCOCC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C30H43N5O6/c1-3-4-11-24(26(36)27(37)32-22(2)23-9-6-5-7-10-23)33-29(38)41-21-30(13-8-14-30)20-40-25-12-15-31-28(34-25)35-16-18-39-19-17-35/h5-7,9-10,12,15,22,24,26,36H,3-4,8,11,13-14,16-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,24+,26?/m1/s1
InChIKeyZCDJAMKAQQNJDU-SAUVGFCRSA-N
MW569.70 g/mol
LogP3.39
Rot. Bonds14

About [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11307619) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11307619
Molecular FormulaC30H43N5O6
Molecular Weight569.70 g/mol
Exact Mass569.32
IUPAC Name[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCOCC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C30H43N5O6/c1-3-4-11-24(26(36)27(37)32-22(2)23-9-6-5-7-10-23)33-29(38)41-21-30(13-8-14-30)20-40-25-12-15-31-28(34-25)35-16-18-39-19-17-35/h5-7,9-10,12,15,22,24,26,36H,3-4,8,11,13-14,16-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,24+,26?/m1/s1
InChIKeyZCDJAMKAQQNJDU-SAUVGFCRSA-N
XLogP3.39
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11307619) is [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCOCC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is ZCDJAMKAQQNJDU-SAUVGFCRSA-N. The full InChI is InChI=1S/C30H43N5O6/c1-3-4-11-24(26(36)27(37)32-22(2)23-9-6-5-7-10-23)33-29(38)41-21-30(13-8-14-30)20-40-25-12-15-31-28(34-25)35-16-18-39-19-17-35/h5-7,9-10,12,15,22,24,26,36H,3-4,8,11,13-14,16-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,24+,26?/m1/s1.
What are the key properties of [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 569.70 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11307619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).