(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C30H24N4O6-2 — CID 6999230

IUPAC(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1
InChIInChI=1S/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-10-3-1-8-21(19)23)17-6-5-7-18(12-17)28(36)34-26(30(39)40)14-20-16-32-24-11-4-2-9-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/p-2/t25-,26-/m0/s1
InChIKeyJPASHKFJYKYISV-UIOOFZCWSA-L
MW536.54 g/mol
LogP0.83
Rot. Bonds10

About (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 6999230) has the molecular formula C30H24N4O6-2 and a molecular weight of 536.54 g/mol. Its IUPAC name is (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID6999230
Molecular FormulaC30H24N4O6-2
Molecular Weight536.54 g/mol
Exact Mass536.17
IUPAC Name(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1
InChIInChI=1S/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-10-3-1-8-21(19)23)17-6-5-7-18(12-17)28(36)34-26(30(39)40)14-20-16-32-24-11-4-2-9-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/p-2/t25-,26-/m0/s1
InChIKeyJPASHKFJYKYISV-UIOOFZCWSA-L
XLogP0.83
TPSA170.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
(2S)-3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoate
CID 6923792
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 6999230) is (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is JPASHKFJYKYISV-UIOOFZCWSA-L. The full InChI is InChI=1S/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-10-3-1-8-21(19)23)17-6-5-7-18(12-17)28(36)34-26(30(39)40)14-20-16-32-24-11-4-2-9-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/p-2/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 536.54 g/mol, XLogP of 0.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6999230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).