(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

C30H31ClFN7O3 — CID 126531495

IUPAC(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(=O)NCC(C(=O)O)N1CCN(c2ncc(-c3ccc4ncc(Cl)c(N[C@H](C)c5ccccc5F)c4c3)cn2)CC1
InChIInChI=1S/C30H31ClFN7O3/c1-18(22-5-3-4-6-25(22)32)37-28-23-13-20(7-8-26(23)34-16-24(28)31)21-14-35-30(36-15-21)39-11-9-38(10-12-39)27(29(41)42)17-33-19(2)40/h3-8,13-16,18,27H,9-12,17H2,1-2H3,(H,33,40)(H,34,37)(H,41,42)/t18-,27?/m1/s1
InChIKeyGQHVNMSVIDASQW-XZATXCMXSA-N
MW592.08 g/mol
LogP4.37
Rot. Bonds9

About (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 126531495) has the molecular formula C30H31ClFN7O3 and a molecular weight of 592.08 g/mol. Its IUPAC name is (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID126531495
Molecular FormulaC30H31ClFN7O3
Molecular Weight592.08 g/mol
Exact Mass591.22
IUPAC Name(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(=O)NCC(C(=O)O)N1CCN(c2ncc(-c3ccc4ncc(Cl)c(N[C@H](C)c5ccccc5F)c4c3)cn2)CC1
InChIInChI=1S/C30H31ClFN7O3/c1-18(22-5-3-4-6-25(22)32)37-28-23-13-20(7-8-26(23)34-16-24(28)31)21-14-35-30(36-15-21)39-11-9-38(10-12-39)27(29(41)42)17-33-19(2)40/h3-8,13-16,18,27H,9-12,17H2,1-2H3,(H,33,40)(H,34,37)(H,41,42)/t18-,27?/m1/s1
InChIKeyGQHVNMSVIDASQW-XZATXCMXSA-N
XLogP4.37
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.08
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 126531495) is (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is CC(=O)NCC(C(=O)O)N1CCN(c2ncc(-c3ccc4ncc(Cl)c(N[C@H](C)c5ccccc5F)c4c3)cn2)CC1.
What is the InChIKey of (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is GQHVNMSVIDASQW-XZATXCMXSA-N. The full InChI is InChI=1S/C30H31ClFN7O3/c1-18(22-5-3-4-6-25(22)32)37-28-23-13-20(7-8-26(23)34-16-24(28)31)21-14-35-30(36-15-21)39-11-9-38(10-12-39)27(29(41)42)17-33-19(2)40/h3-8,13-16,18,27H,9-12,17H2,1-2H3,(H,33,40)(H,34,37)(H,41,42)/t18-,27?/m1/s1.
What are the key properties of (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
(2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 592.08 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetamido-2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 126531495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).