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

C30H31ClN6O4 — CID 10281590

IUPAC(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)c1nc(Cl)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C30H31ClN6O4/c1-20(23-12-8-5-9-13-23)37(19-22-10-6-4-7-11-22)29-34-27(31)33-28(35-29)32-25(26(38)39)18-21-14-16-24(17-15-21)41-30(40)36(2)3/h4-17,20,25H,18-19H2,1-3H3,(H,38,39)(H,32,33,34,35)/t20?,25-/m0/s1
InChIKeyASRBVTWEWNSBGD-KUXBLMNESA-N
MW575.07 g/mol
LogP5.46
Rot. Bonds11

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

(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10281590) has the molecular formula C30H31ClN6O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10281590
Molecular FormulaC30H31ClN6O4
Molecular Weight575.07 g/mol
Exact Mass574.21
IUPAC Name(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)c1nc(Cl)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C30H31ClN6O4/c1-20(23-12-8-5-9-13-23)37(19-22-10-6-4-7-11-22)29-34-27(31)33-28(35-29)32-25(26(38)39)18-21-14-16-24(17-15-21)41-30(40)36(2)3/h4-17,20,25H,18-19H2,1-3H3,(H,38,39)(H,32,33,34,35)/t20?,25-/m0/s1
InChIKeyASRBVTWEWNSBGD-KUXBLMNESA-N
XLogP5.46
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22896438
(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10277839
(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10209256
(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10205512
(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10120693
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10437124
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 22896415
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10160058
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
(2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10167016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10281590) is (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CC(c1ccccc1)N(Cc1ccccc1)c1nc(Cl)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is ASRBVTWEWNSBGD-KUXBLMNESA-N. The full InChI is InChI=1S/C30H31ClN6O4/c1-20(23-12-8-5-9-13-23)37(19-22-10-6-4-7-11-22)29-34-27(31)33-28(35-29)32-25(26(38)39)18-21-14-16-24(17-15-21)41-30(40)36(2)3/h4-17,20,25H,18-19H2,1-3H3,(H,38,39)(H,32,33,34,35)/t20?,25-/m0/s1.
What are the key properties of (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 575.07 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10281590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).