[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate

C36H38N6O6 — CID 70681356

IUPAC[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIInChI=1S/C36H38N6O6/c1-2-7-34(45)48-25-14-12-24(13-15-25)40-32(43)16-17-33(44)41-31(19-23-21-39-29-11-6-4-9-27(23)29)36(47)42-30(35(37)46)18-22-20-38-28-10-5-3-8-26(22)28/h3-6,8-15,20-21,30-31,38-39H,2,7,16-19H2,1H3,(H2,37,46)(H,40,43)(H,41,44)(H,42,47)/t30-,31-/m0/s1
InChIKeyDBICLIKDNQRKIK-CONSDPRKSA-N
MW650.74 g/mol
LogP4.01
Rot. Bonds15

About [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate

[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate (PubChem CID 70681356) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate.

Molecular Properties

Compound Name[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
PubChem CID70681356
Molecular FormulaC36H38N6O6
Molecular Weight650.74 g/mol
Exact Mass650.29
IUPAC Name[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIInChI=1S/C36H38N6O6/c1-2-7-34(45)48-25-14-12-24(13-15-25)40-32(43)16-17-33(44)41-31(19-23-21-39-29-11-6-4-9-27(23)29)36(47)42-30(35(37)46)18-22-20-38-28-10-5-3-8-26(22)28/h3-6,8-15,20-21,30-31,38-39H,2,7,16-19H2,1H3,(H2,37,46)(H,40,43)(H,41,44)(H,42,47)/t30-,31-/m0/s1
InChIKeyDBICLIKDNQRKIK-CONSDPRKSA-N
XLogP4.01
TPSA188.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?
The IUPAC name of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate (CID 70681356) is [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate.
What is the SMILES notation for [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?
The canonical SMILES for [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate is CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1.
What is the InChIKey of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?
The InChIKey is DBICLIKDNQRKIK-CONSDPRKSA-N. The full InChI is InChI=1S/C36H38N6O6/c1-2-7-34(45)48-25-14-12-24(13-15-25)40-32(43)16-17-33(44)41-31(19-23-21-39-29-11-6-4-9-27(23)29)36(47)42-30(35(37)46)18-22-20-38-28-10-5-3-8-26(22)28/h3-6,8-15,20-21,30-31,38-39H,2,7,16-19H2,1H3,(H2,37,46)(H,40,43)(H,41,44)(H,42,47)/t30-,31-/m0/s1.
What are the key properties of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?
[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate has a molecular weight of 650.74 g/mol, XLogP of 4.01, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate is sourced from PubChem (CID 70681356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).