2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid

C28H41N5O8 — CID 11157432

IUPAC2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)NCC(=O)O
InChIInChI=1S/C28H41N5O8/c1-26(2,22(37)29-16-20(34)35)30-21(36)19-14-10-11-15-33(19)24(39)28(5,6)31-23(38)27(3,4)32-25(40)41-17-18-12-8-7-9-13-18/h7-9,12-13,19H,10-11,14-17H2,1-6H3,(H,29,37)(H,30,36)(H,31,38)(H,32,40)(H,34,35)/t19-/m0/s1
InChIKeyDEWJIHVLSGLKGM-IBGZPJMESA-N
MW575.66 g/mol
LogP1.06
Rot. Bonds11

About 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid

2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid (PubChem CID 11157432) has the molecular formula C28H41N5O8 and a molecular weight of 575.66 g/mol. Its IUPAC name is 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid
PubChem CID11157432
Molecular FormulaC28H41N5O8
Molecular Weight575.66 g/mol
Exact Mass575.30
IUPAC Name2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)NCC(=O)O
InChIInChI=1S/C28H41N5O8/c1-26(2,22(37)29-16-20(34)35)30-21(36)19-14-10-11-15-33(19)24(39)28(5,6)31-23(38)27(3,4)32-25(40)41-17-18-12-8-7-9-13-18/h7-9,12-13,19H,10-11,14-17H2,1-6H3,(H,29,37)(H,30,36)(H,31,38)(H,32,40)(H,34,35)/t19-/m0/s1
InChIKeyDEWJIHVLSGLKGM-IBGZPJMESA-N
XLogP1.06
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 10695896
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl (2R)-2-[[1-[[(2S)-1-methoxy-1-oxo-2-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11752301
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl N-[(2S)-1-[[1-[(2S)-2-[[1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 12990516
benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 102350856
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
tert-butyl 2-oxo-2-[(2S)-2-(phenylmethoxycarbonylaminocarbamoyl)pyrrolidin-1-yl]acetate
CID 46211356
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58348763
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid (CID 11157432) is 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid is CC(C)(NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid?
The InChIKey is DEWJIHVLSGLKGM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H41N5O8/c1-26(2,22(37)29-16-20(34)35)30-21(36)19-14-10-11-15-33(19)24(39)28(5,6)31-23(38)27(3,4)32-25(40)41-17-18-12-8-7-9-13-18/h7-9,12-13,19H,10-11,14-17H2,1-6H3,(H,29,37)(H,30,36)(H,31,38)(H,32,40)(H,34,35)/t19-/m0/s1.
What are the key properties of 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid?
2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid has a molecular weight of 575.66 g/mol, XLogP of 1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 11157432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).