methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate

C38H34N4O6 — CID 11158003

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C38H34N4O6/c1-47-37(45)33(19-23-21-39-31-17-9-7-11-25(23)31)41-35(43)29-15-5-3-13-27(29)28-14-4-6-16-30(28)36(44)42-34(38(46)48-2)20-24-22-40-32-18-10-8-12-26(24)32/h3-18,21-22,33-34,39-40H,19-20H2,1-2H3,(H,41,43)(H,42,44)/t33-,34-/m0/s1
InChIKeyRULMDIMHHPBJOP-HEVIKAOCSA-N
MW642.71 g/mol
LogP5.34
Rot. Bonds11

About methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate (PubChem CID 11158003) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
PubChem CID11158003
Molecular FormulaC38H34N4O6
Molecular Weight642.71 g/mol
Exact Mass642.25
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C38H34N4O6/c1-47-37(45)33(19-23-21-39-31-17-9-7-11-25(23)31)41-35(43)29-15-5-3-13-27(29)28-14-4-6-16-30(28)36(44)42-34(38(46)48-2)20-24-22-40-32-18-10-8-12-26(24)32/h3-18,21-22,33-34,39-40H,19-20H2,1-2H3,(H,41,43)(H,42,44)/t33-,34-/m0/s1
InChIKeyRULMDIMHHPBJOP-HEVIKAOCSA-N
XLogP5.34
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate (CID 11158003) is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
The InChIKey is RULMDIMHHPBJOP-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H34N4O6/c1-47-37(45)33(19-23-21-39-31-17-9-7-11-25(23)31)41-35(43)29-15-5-3-13-27(29)28-14-4-6-16-30(28)36(44)42-34(38(46)48-2)20-24-22-40-32-18-10-8-12-26(24)32/h3-18,21-22,33-34,39-40H,19-20H2,1-2H3,(H,41,43)(H,42,44)/t33-,34-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate has a molecular weight of 642.71 g/mol, XLogP of 5.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 11158003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).