4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid

C32H30N4O7 — CID 70688002

IUPAC4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H30N4O7/c37-29(11-12-30(38)39)35-26-10-9-19(16-28(26)43-14-13-20-17-33-24-7-3-1-5-22(20)24)31(40)36-27(32(41)42)15-21-18-34-25-8-4-2-6-23(21)25/h1-10,16-18,27,33-34H,11-15H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t27-/m0/s1
InChIKeyTYEOEIZRJXAVRY-MHZLTWQESA-N
MW582.61 g/mol
LogP4.50
Rot. Bonds13

About 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid

4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (PubChem CID 70688002) has the molecular formula C32H30N4O7 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
PubChem CID70688002
Molecular FormulaC32H30N4O7
Molecular Weight582.61 g/mol
Exact Mass582.21
IUPAC Name4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H30N4O7/c37-29(11-12-30(38)39)35-26-10-9-19(16-28(26)43-14-13-20-17-33-24-7-3-1-5-22(20)24)31(40)36-27(32(41)42)15-21-18-34-25-8-4-2-6-23(21)25/h1-10,16-18,27,33-34H,11-15H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t27-/m0/s1
InChIKeyTYEOEIZRJXAVRY-MHZLTWQESA-N
XLogP4.50
TPSA173.61 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (CID 70688002) is 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The InChIKey is TYEOEIZRJXAVRY-MHZLTWQESA-N. The full InChI is InChI=1S/C32H30N4O7/c37-29(11-12-30(38)39)35-26-10-9-19(16-28(26)43-14-13-20-17-33-24-7-3-1-5-22(20)24)31(40)36-27(32(41)42)15-21-18-34-25-8-4-2-6-23(21)25/h1-10,16-18,27,33-34H,11-15H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t27-/m0/s1.
What are the key properties of 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid has a molecular weight of 582.61 g/mol, XLogP of 4.50, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 70688002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).