methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate

C28H34N4O6 — CID 134826624

IUPACmethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H34N4O6/c1-27(2,32-26(36)38-17-18-11-7-6-8-12-18)24(34)30-22(23(33)31-28(3,4)25(35)37-5)15-19-16-29-21-14-10-9-13-20(19)21/h6-14,16,22,29H,15,17H2,1-5H3,(H,30,34)(H,31,33)(H,32,36)/t22-/m0/s1
InChIKeyUIIRWCMMLOZXSD-QFIPXVFZSA-N
MW522.60 g/mol
LogP2.97
Rot. Bonds10

About methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate (PubChem CID 134826624) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate
PubChem CID134826624
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Namemethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H34N4O6/c1-27(2,32-26(36)38-17-18-11-7-6-8-12-18)24(34)30-22(23(33)31-28(3,4)25(35)37-5)15-19-16-29-21-14-10-9-13-20(19)21/h6-14,16,22,29H,15,17H2,1-5H3,(H,30,34)(H,31,33)(H,32,36)/t22-/m0/s1
InChIKeyUIIRWCMMLOZXSD-QFIPXVFZSA-N
XLogP2.97
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate (CID 134826624) is methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate?
The InChIKey is UIIRWCMMLOZXSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-27(2,32-26(36)38-17-18-11-7-6-8-12-18)24(34)30-22(23(33)31-28(3,4)25(35)37-5)15-19-16-29-21-14-10-9-13-20(19)21/h6-14,16,22,29H,15,17H2,1-5H3,(H,30,34)(H,31,33)(H,32,36)/t22-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate has a molecular weight of 522.60 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 134826624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).