(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C23H18N3O5- — CID 6982398

IUPAC(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccco1
InChIInChI=1S/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/p-1/t19-/m0/s1
InChIKeySDZRJVCXOGRYLC-IBGZPJMESA-M
MW416.41 g/mol
LogP2.10
Rot. Bonds7

About (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate

(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 6982398) has the molecular formula C23H18N3O5- and a molecular weight of 416.41 g/mol. Its IUPAC name is (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID6982398
Molecular FormulaC23H18N3O5-
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccco1
InChIInChI=1S/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/p-1/t19-/m0/s1
InChIKeySDZRJVCXOGRYLC-IBGZPJMESA-M
XLogP2.10
TPSA127.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 5187549
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 7482305
(2S)-2-[3-(furan-2-carbonylamino)propanoylamino]-3-(1H-indol-3-yl)propanoate
CID 9292241
(2R)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanoate
CID 7430265
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate
CID 7760340
2-[[2-(furan-2-carbonylamino)benzoyl]amino]propanoate
CID 3487490
(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045775
2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10815993
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoate
CID 6923792
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]furan-2-carboxamide
CID 110286471
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 6982398) is (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1ccco1.
What is the InChIKey of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SDZRJVCXOGRYLC-IBGZPJMESA-M. The full InChI is InChI=1S/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/p-1/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 416.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6982398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).