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

C29H29N3O5 — CID 3704097

IUPACbenzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O5/c1-20(28(34)36-18-21-10-4-2-5-11-21)31-27(33)26(16-23-17-30-25-15-9-8-14-24(23)25)32-29(35)37-19-22-12-6-3-7-13-22/h2-15,17,20,26,30H,16,18-19H2,1H3,(H,31,33)(H,32,35)
InChIKeyMYFCGVKVRGQRNB-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.25
Rot. Bonds10

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

benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 3704097) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID3704097
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Namebenzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O5/c1-20(28(34)36-18-21-10-4-2-5-11-21)31-27(33)26(16-23-17-30-25-15-9-8-14-24(23)25)32-29(35)37-19-22-12-6-3-7-13-22/h2-15,17,20,26,30H,16,18-19H2,1H3,(H,31,33)(H,32,35)
InChIKeyMYFCGVKVRGQRNB-UHFFFAOYSA-N
XLogP4.25
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
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
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 3704097) is benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is MYFCGVKVRGQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-20(28(34)36-18-21-10-4-2-5-11-21)31-27(33)26(16-23-17-30-25-15-9-8-14-24(23)25)32-29(35)37-19-22-12-6-3-7-13-22/h2-15,17,20,26,30H,16,18-19H2,1H3,(H,31,33)(H,32,35).
What are the key properties of benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 499.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 3704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).