benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate

C38H37N5O4 — CID 23178802

IUPACbenzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H37N5O4/c39-31(20-27-22-40-32-17-9-7-15-29(27)32)36(44)42-34(21-28-23-41-33-18-10-8-16-30(28)33)37(45)43-35(19-25-11-3-1-4-12-25)38(46)47-24-26-13-5-2-6-14-26/h1-18,22-23,31,34-35,40-41H,19-21,24,39H2,(H,42,44)(H,43,45)
InChIKeyRZKOJULYHQGILD-UHFFFAOYSA-N
MW627.75 g/mol
LogP4.72
Rot. Bonds13

About benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate

benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate (PubChem CID 23178802) has the molecular formula C38H37N5O4 and a molecular weight of 627.75 g/mol. Its IUPAC name is benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
PubChem CID23178802
Molecular FormulaC38H37N5O4
Molecular Weight627.75 g/mol
Exact Mass627.28
IUPAC Namebenzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H37N5O4/c39-31(20-27-22-40-32-17-9-7-15-29(27)32)36(44)42-34(21-28-23-41-33-18-10-8-16-30(28)33)37(45)43-35(19-25-11-3-1-4-12-25)38(46)47-24-26-13-5-2-6-14-26/h1-18,22-23,31,34-35,40-41H,19-21,24,39H2,(H,42,44)(H,43,45)
InChIKeyRZKOJULYHQGILD-UHFFFAOYSA-N
XLogP4.72
TPSA142.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate
CID 11763458
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate
CID 10984657
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19947499
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458457
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate (CID 23178802) is benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate is NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is RZKOJULYHQGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4/c39-31(20-27-22-40-32-17-9-7-15-29(27)32)36(44)42-34(21-28-23-41-33-18-10-8-16-30(28)33)37(45)43-35(19-25-11-3-1-4-12-25)38(46)47-24-26-13-5-2-6-14-26/h1-18,22-23,31,34-35,40-41H,19-21,24,39H2,(H,42,44)(H,43,45).
What are the key properties of benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 627.75 g/mol, XLogP of 4.72, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23178802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).