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

C33H33N5O7 — CID 70694224

IUPAC(3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]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](CC(=O)O)Cc2c[nH]c3ccccc23)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H33N5O7/c34-25(16-31(41)42)33(44)38-28-10-9-19(14-29(28)45-12-11-20-17-35-26-7-3-1-5-23(20)26)32(43)37-22(15-30(39)40)13-21-18-36-27-8-4-2-6-24(21)27/h1-10,14,17-18,22,25,35-36H,11-13,15-16,34H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t22-,25-/m0/s1
InChIKeyPSKCGELKIVLDEB-DHLKQENFSA-N
MW611.66 g/mol
LogP3.83
Rot. Bonds14

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

(3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (PubChem CID 70694224) has the molecular formula C33H33N5O7 and a molecular weight of 611.66 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
PubChem CID70694224
Molecular FormulaC33H33N5O7
Molecular Weight611.66 g/mol
Exact Mass611.24
IUPAC Name(3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]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](CC(=O)O)Cc2c[nH]c3ccccc23)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H33N5O7/c34-25(16-31(41)42)33(44)38-28-10-9-19(14-29(28)45-12-11-20-17-35-26-7-3-1-5-23(20)26)32(43)37-22(15-30(39)40)13-21-18-36-27-8-4-2-6-24(21)27/h1-10,14,17-18,22,25,35-36H,11-13,15-16,34H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t22-,25-/m0/s1
InChIKeyPSKCGELKIVLDEB-DHLKQENFSA-N
XLogP3.83
TPSA199.63 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 53.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]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-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (CID 70694224) is (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]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](CC(=O)O)Cc2c[nH]c3ccccc23)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The InChIKey is PSKCGELKIVLDEB-DHLKQENFSA-N. The full InChI is InChI=1S/C33H33N5O7/c34-25(16-31(41)42)33(44)38-28-10-9-19(14-29(28)45-12-11-20-17-35-26-7-3-1-5-23(20)26)32(43)37-22(15-30(39)40)13-21-18-36-27-8-4-2-6-24(21)27/h1-10,14,17-18,22,25,35-36H,11-13,15-16,34H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t22-,25-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
(3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid has a molecular weight of 611.66 g/mol, XLogP of 3.83, 14 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-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 70694224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).