[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate

C29H36ClN5O5 — CID 70701869

IUPAC[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate
SMILESCC[C@@H](COC(=O)C(C)C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)C)c3ccccc3)c2)n1
InChIInChI=1S/C29H36ClN5O5/c1-6-21(15-39-27(37)17(2)3)33-29-32-14-22(30)25(35-29)20-12-23(31-13-20)26(36)34-24(16-40-28(38)18(4)5)19-10-8-7-9-11-19/h7-14,17-18,21,24,31H,6,15-16H2,1-5H3,(H,34,36)(H,32,33,35)/t21-,24+/m0/s1
InChIKeyCTJUTHPAKAQTCZ-XUZZJYLKSA-N
MW570.09 g/mol
LogP5.19
Rot. Bonds13

About [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate

[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate (PubChem CID 70701869) has the molecular formula C29H36ClN5O5 and a molecular weight of 570.09 g/mol. Its IUPAC name is [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate
PubChem CID70701869
Molecular FormulaC29H36ClN5O5
Molecular Weight570.09 g/mol
Exact Mass569.24
IUPAC Name[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate
SMILESCC[C@@H](COC(=O)C(C)C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)C)c3ccccc3)c2)n1
InChIInChI=1S/C29H36ClN5O5/c1-6-21(15-39-27(37)17(2)3)33-29-32-14-22(30)25(35-29)20-12-23(31-13-20)26(36)34-24(16-40-28(38)18(4)5)19-10-8-7-9-11-19/h7-14,17-18,21,24,31H,6,15-16H2,1-5H3,(H,34,36)(H,32,33,35)/t21-,24+/m0/s1
InChIKeyCTJUTHPAKAQTCZ-XUZZJYLKSA-N
XLogP5.19
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
The IUPAC name of [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate (CID 70701869) is [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate is CC[C@@H](COC(=O)C(C)C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)C)c3ccccc3)c2)n1.
What is the InChIKey of [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
The InChIKey is CTJUTHPAKAQTCZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H36ClN5O5/c1-6-21(15-39-27(37)17(2)3)33-29-32-14-22(30)25(35-29)20-12-23(31-13-20)26(36)34-24(16-40-28(38)18(4)5)19-10-8-7-9-11-19/h7-14,17-18,21,24,31H,6,15-16H2,1-5H3,(H,34,36)(H,32,33,35)/t21-,24+/m0/s1.
What are the key properties of [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
[(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate has a molecular weight of 570.09 g/mol, XLogP of 5.19, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[5-chloro-4-[5-[[(1S)-2-(2-methylpropanoyloxy)-1-phenylethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butyl] 2-methylpropanoate is sourced from PubChem (CID 70701869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).