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

C28H39ClN4O5 — CID 11489681

IUPAC[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CCCOc2ccnc(Cl)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H39ClN4O5/c1-3-4-12-22(24(34)25(35)31-20(2)21-10-6-5-7-11-21)32-27(36)38-19-28(14-8-15-28)16-9-18-37-23-13-17-30-26(29)33-23/h5-7,10-11,13,17,20,22,24,34H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)(H,32,36)/t20-,22+,24?/m1/s1
InChIKeyPJFLQOMCAVZSEQ-ZZNRJTPNSA-N
MW547.10 g/mol
LogP4.98
Rot. Bonds15

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

[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11489681) has the molecular formula C28H39ClN4O5 and a molecular weight of 547.10 g/mol. Its IUPAC name is [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11489681
Molecular FormulaC28H39ClN4O5
Molecular Weight547.10 g/mol
Exact Mass546.26
IUPAC Name[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CCCOc2ccnc(Cl)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H39ClN4O5/c1-3-4-12-22(24(34)25(35)31-20(2)21-10-6-5-7-11-21)32-27(36)38-19-28(14-8-15-28)16-9-18-37-23-13-17-30-26(29)33-23/h5-7,10-11,13,17,20,22,24,34H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)(H,32,36)/t20-,22+,24?/m1/s1
InChIKeyPJFLQOMCAVZSEQ-ZZNRJTPNSA-N
XLogP4.98
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11489681) is [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CCCOc2ccnc(Cl)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is PJFLQOMCAVZSEQ-ZZNRJTPNSA-N. The full InChI is InChI=1S/C28H39ClN4O5/c1-3-4-12-22(24(34)25(35)31-20(2)21-10-6-5-7-11-21)32-27(36)38-19-28(14-8-15-28)16-9-18-37-23-13-17-30-26(29)33-23/h5-7,10-11,13,17,20,22,24,34H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)(H,32,36)/t20-,22+,24?/m1/s1.
What are the key properties of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 547.10 g/mol, XLogP of 4.98, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11489681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).