[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium

C28H38ClN7O5+2 — CID 91899415

IUPAC[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium
SMILESCC[C@@H](COC(=O)[C@H](C)[NH3+])Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](C)[NH3+])c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C28H36ClN7O5/c1-5-21(13-40-26(38)16(3)30)34-28-33-11-15(2)24(36-28)19-10-22(32-12-19)25(37)35-23(14-41-27(39)17(4)31)18-7-6-8-20(29)9-18/h6-12,16-17,21,23,32H,5,13-14,30-31H2,1-4H3,(H,35,37)(H,33,34,36)/p+2/t16-,17-,21-,23+/m0/s1
InChIKeyCXKWRSNZYIGEOA-SJQULFJYSA-P
MW588.11 g/mol
LogP1.44
Rot. Bonds13

About [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium

[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium (PubChem CID 91899415) has the molecular formula C28H38ClN7O5+2 and a molecular weight of 588.11 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium
PubChem CID91899415
Molecular FormulaC28H38ClN7O5+2
Molecular Weight588.11 g/mol
Exact Mass587.26
IUPAC Name[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium
SMILESCC[C@@H](COC(=O)[C@H](C)[NH3+])Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](C)[NH3+])c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C28H36ClN7O5/c1-5-21(13-40-26(38)16(3)30)34-28-33-11-15(2)24(36-28)19-10-22(32-12-19)25(37)35-23(14-41-27(39)17(4)31)18-7-6-8-20(29)9-18/h6-12,16-17,21,23,32H,5,13-14,30-31H2,1-4H3,(H,35,37)(H,33,34,36)/p+2/t16-,17-,21-,23+/m0/s1
InChIKeyCXKWRSNZYIGEOA-SJQULFJYSA-P
XLogP1.44
TPSA190.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.11
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium (CID 91899415) is [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium is CC[C@@H](COC(=O)[C@H](C)[NH3+])Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](C)[NH3+])c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium?
The InChIKey is CXKWRSNZYIGEOA-SJQULFJYSA-P. The full InChI is InChI=1S/C28H36ClN7O5/c1-5-21(13-40-26(38)16(3)30)34-28-33-11-15(2)24(36-28)19-10-22(32-12-19)25(37)35-23(14-41-27(39)17(4)31)18-7-6-8-20(29)9-18/h6-12,16-17,21,23,32H,5,13-14,30-31H2,1-4H3,(H,35,37)(H,33,34,36)/p+2/t16-,17-,21-,23+/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium?
[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium has a molecular weight of 588.11 g/mol, XLogP of 1.44, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 91899415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).