(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C33H32N6O4 — CID 57051924

IUPAC(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1cn(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C33H32N6O4/c34-25(31(40)38-29(33(42)43)15-20-17-37-28-11-5-2-8-23(20)28)14-21-18-39(30-12-6-3-9-24(21)30)32(41)26(35)13-19-16-36-27-10-4-1-7-22(19)27/h1-12,16-18,25-26,29,36-37H,13-15,34-35H2,(H,38,40)(H,42,43)/t25-,26-,29-/m0/s1
InChIKeyAJKTWUUUKOUMMN-ZEZDXWPOSA-N
MW576.66 g/mol
LogP3.50
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 57051924) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID57051924
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1cn(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C33H32N6O4/c34-25(31(40)38-29(33(42)43)15-20-17-37-28-11-5-2-8-23(20)28)14-21-18-39(30-12-6-3-9-24(21)30)32(41)26(35)13-19-16-36-27-10-4-1-7-22(19)27/h1-12,16-18,25-26,29,36-37H,13-15,34-35H2,(H,38,40)(H,42,43)/t25-,26-,29-/m0/s1
InChIKeyAJKTWUUUKOUMMN-ZEZDXWPOSA-N
XLogP3.50
TPSA172.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

N-Acetyl-L-tryptophan
CID 700653
Bq-123
CID 443289
Gramicidin A
CID 16132269
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Teprotide
CID 443376
Ala-Trp
CID 85362
N-acetyl-D-tryptophan
CID 439917
Murepavadin
CID 91824766
Golotimod
CID 6992140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 57051924) is (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1cn(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AJKTWUUUKOUMMN-ZEZDXWPOSA-N. The full InChI is InChI=1S/C33H32N6O4/c34-25(31(40)38-29(33(42)43)15-20-17-37-28-11-5-2-8-23(20)28)14-21-18-39(30-12-6-3-9-24(21)30)32(41)26(35)13-19-16-36-27-10-4-1-7-22(19)27/h1-12,16-18,25-26,29,36-37H,13-15,34-35H2,(H,38,40)(H,42,43)/t25-,26-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 576.66 g/mol, XLogP of 3.50, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]indol-3-yl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 57051924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).