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

C28H37ClN4O5 — CID 11214912

IUPAC[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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/C28H37ClN4O5/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/h5-7,10-11,13,17,20,22H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)(H,32,36)/t20-,22+/m1/s1
InChIKeyJVWGALICHYIAPB-IRLDBZIGSA-N
MW545.08 g/mol
LogP5.19
Rot. Bonds15

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

[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11214912) has the molecular formula C28H37ClN4O5 and a molecular weight of 545.08 g/mol. Its IUPAC name is [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11214912
Molecular FormulaC28H37ClN4O5
Molecular Weight545.08 g/mol
Exact Mass544.25
IUPAC Name[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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/C28H37ClN4O5/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/h5-7,10-11,13,17,20,22H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)(H,32,36)/t20-,22+/m1/s1
InChIKeyJVWGALICHYIAPB-IRLDBZIGSA-N
XLogP5.19
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11214912) is [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is JVWGALICHYIAPB-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H37ClN4O5/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/h5-7,10-11,13,17,20,22H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)(H,32,36)/t20-,22+/m1/s1.
What are the key properties of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 545.08 g/mol, XLogP of 5.19, 15 rotatable bonds, 2 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)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11214912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).