(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid

C24H34N6O6 — CID 155813028

IUPAC(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cn1cc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)nn1)C(=O)O
InChIInChI=1S/C24H34N6O6/c1-5-16(4)21(23(33)34)26-19(31)13-30-12-18(28-29-30)11-25-22(32)20(15(2)3)27-24(35)36-14-17-9-7-6-8-10-17/h6-10,12,15-16,20-21H,5,11,13-14H2,1-4H3,(H,25,32)(H,26,31)(H,27,35)(H,33,34)/t16-,20+,21+/m1/s1
InChIKeyAUCABOWAQZNTLF-CZAAIQMYSA-N
MW502.57 g/mol
LogP1.46
Rot. Bonds13

About (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid

(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid (PubChem CID 155813028) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid
PubChem CID155813028
Molecular FormulaC24H34N6O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cn1cc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)nn1)C(=O)O
InChIInChI=1S/C24H34N6O6/c1-5-16(4)21(23(33)34)26-19(31)13-30-12-18(28-29-30)11-25-22(32)20(15(2)3)27-24(35)36-14-17-9-7-6-8-10-17/h6-10,12,15-16,20-21H,5,11,13-14H2,1-4H3,(H,25,32)(H,26,31)(H,27,35)(H,33,34)/t16-,20+,21+/m1/s1
InChIKeyAUCABOWAQZNTLF-CZAAIQMYSA-N
XLogP1.46
TPSA164.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate
CID 154706975
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 55938687
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid (CID 155813028) is (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cn1cc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)nn1)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is AUCABOWAQZNTLF-CZAAIQMYSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-5-16(4)21(23(33)34)26-19(31)13-30-12-18(28-29-30)11-25-22(32)20(15(2)3)27-24(35)36-14-17-9-7-6-8-10-17/h6-10,12,15-16,20-21H,5,11,13-14H2,1-4H3,(H,25,32)(H,26,31)(H,27,35)(H,33,34)/t16-,20+,21+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid?
(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 502.57 g/mol, XLogP of 1.46, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 155813028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).