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

C32H31N5O7 — CID 57404288

IUPAC(3S)-3-amino-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H31N5O7/c33-23(15-29(38)39)31(41)36-26-10-9-18(14-28(26)44-12-11-19-16-34-24-7-3-1-5-21(19)24)30(40)37-27(32(42)43)13-20-17-35-25-8-4-2-6-22(20)25/h1-10,14,16-17,23,27,34-35H,11-13,15,33H2,(H,36,41)(H,37,40)(H,38,39)(H,42,43)/t23-,27-/m0/s1
InChIKeyUOIVVWKUAQOMFA-HOFKKMOUSA-N
MW597.63 g/mol
LogP3.44
Rot. Bonds13

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

(3S)-3-amino-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 57404288) has the molecular formula C32H31N5O7 and a molecular weight of 597.63 g/mol. Its IUPAC name is (3S)-3-amino-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 Name(3S)-3-amino-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
PubChem CID57404288
Molecular FormulaC32H31N5O7
Molecular Weight597.63 g/mol
Exact Mass597.22
IUPAC Name(3S)-3-amino-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H31N5O7/c33-23(15-29(38)39)31(41)36-26-10-9-18(14-28(26)44-12-11-19-16-34-24-7-3-1-5-21(19)24)30(40)37-27(32(42)43)13-20-17-35-25-8-4-2-6-22(20)25/h1-10,14,16-17,23,27,34-35H,11-13,15,33H2,(H,36,41)(H,37,40)(H,38,39)(H,42,43)/t23-,27-/m0/s1
InChIKeyUOIVVWKUAQOMFA-HOFKKMOUSA-N
XLogP3.44
TPSA199.63 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 53.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-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 (3S)-3-amino-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (CID 57404288) is (3S)-3-amino-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 (3S)-3-amino-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 (3S)-3-amino-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-amino-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 UOIVVWKUAQOMFA-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H31N5O7/c33-23(15-29(38)39)31(41)36-26-10-9-18(14-28(26)44-12-11-19-16-34-24-7-3-1-5-21(19)24)30(40)37-27(32(42)43)13-20-17-35-25-8-4-2-6-22(20)25/h1-10,14,16-17,23,27,34-35H,11-13,15,33H2,(H,36,41)(H,37,40)(H,38,39)(H,42,43)/t23-,27-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
(3S)-3-amino-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 597.63 g/mol, XLogP of 3.44, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-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 57404288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).