(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C27H37ClN6O4 — CID 10209256

IUPAC(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C3CCCCC3)C3CCCCC3)n2)C(=O)O)cc1
InChIInChI=1S/C27H37ClN6O4/c1-33(2)27(37)38-21-15-13-18(14-16-21)17-22(23(35)36)29-25-30-24(28)31-26(32-25)34(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20,22H,3-12,17H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-/m0/s1
InChIKeyRCPQYCCOGQUIHH-QFIPXVFZSA-N
MW545.08 g/mol
LogP5.16
Rot. Bonds9

About (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10209256) has the molecular formula C27H37ClN6O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10209256
Molecular FormulaC27H37ClN6O4
Molecular Weight545.08 g/mol
Exact Mass544.26
IUPAC Name(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C3CCCCC3)C3CCCCC3)n2)C(=O)O)cc1
InChIInChI=1S/C27H37ClN6O4/c1-33(2)27(37)38-21-15-13-18(14-16-21)17-22(23(35)36)29-25-30-24(28)31-26(32-25)34(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20,22H,3-12,17H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-/m0/s1
InChIKeyRCPQYCCOGQUIHH-QFIPXVFZSA-N
XLogP5.16
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10209256) is (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C3CCCCC3)C3CCCCC3)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is RCPQYCCOGQUIHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37ClN6O4/c1-33(2)27(37)38-21-15-13-18(14-16-21)17-22(23(35)36)29-25-30-24(28)31-26(32-25)34(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20,22H,3-12,17H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 545.08 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10209256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).