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

C30H41N5O6 — CID 10128987

IUPAC[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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/C30H41N5O6/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/h5-7,9-10,12,15,22,24H,3-4,8,11,13-14,16-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,24+/m1/s1
InChIKeyHVVUYPRHGMANTP-VWNXMTODSA-N
MW567.69 g/mol
LogP3.59
Rot. Bonds14

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

[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10128987) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID10128987
Molecular FormulaC30H41N5O6
Molecular Weight567.69 g/mol
Exact Mass567.31
IUPAC Name[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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/C30H41N5O6/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/h5-7,9-10,12,15,22,24H,3-4,8,11,13-14,16-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,24+/m1/s1
InChIKeyHVVUYPRHGMANTP-VWNXMTODSA-N
XLogP3.59
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)-1,2-dioxo-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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10128987) is [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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)-1,2-dioxo-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)-1,2-dioxo-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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is HVVUYPRHGMANTP-VWNXMTODSA-N. The full InChI is InChI=1S/C30H41N5O6/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/h5-7,9-10,12,15,22,24H,3-4,8,11,13-14,16-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,24+/m1/s1.
What are the key properties of [1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 567.69 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10128987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).