(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid

C25H23N3O5 — CID 177291077

IUPAC(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid
SMILESNc1ccc2c(c1)Oc1cc(NC(=O)CC[C@@H](N)C(=O)O)ccc1C21OCc2ccccc21
InChIInChI=1S/C25H23N3O5/c26-15-5-7-18-21(11-15)33-22-12-16(28-23(29)10-9-20(27)24(30)31)6-8-19(22)25(18)17-4-2-1-3-14(17)13-32-25/h1-8,11-12,20H,9-10,13,26-27H2,(H,28,29)(H,30,31)/t20-,25?/m1/s1
InChIKeyPFWFFEYVRFHDBS-VGOKPJQXSA-N
MW445.48 g/mol
LogP3.33
Rot. Bonds5

About (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid

(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid (PubChem CID 177291077) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid
PubChem CID177291077
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid
SMILESNc1ccc2c(c1)Oc1cc(NC(=O)CC[C@@H](N)C(=O)O)ccc1C21OCc2ccccc21
InChIInChI=1S/C25H23N3O5/c26-15-5-7-18-21(11-15)33-22-12-16(28-23(29)10-9-20(27)24(30)31)6-8-19(22)25(18)17-4-2-1-3-14(17)13-32-25/h1-8,11-12,20H,9-10,13,26-27H2,(H,28,29)(H,30,31)/t20-,25?/m1/s1
InChIKeyPFWFFEYVRFHDBS-VGOKPJQXSA-N
XLogP3.33
TPSA136.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
CID 177291086
(2S)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanamide
CID 167275442
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
CID 167275508
(2S)-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 167275460
(2S)-2-acetamido-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 167275436
(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide
CID 129198473
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide
CID 138644204
(2R)-2-amino-5-[(7'-chlorospiro[1H-2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12-hexaene]-6'-yl)amino]-5-oxopentanoic acid
CID 177442456
N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide
CID 118118910
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
CID 45275687
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid (CID 177291077) is (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid is Nc1ccc2c(c1)Oc1cc(NC(=O)CC[C@@H](N)C(=O)O)ccc1C21OCc2ccccc21.
What is the InChIKey of (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid?
The InChIKey is PFWFFEYVRFHDBS-VGOKPJQXSA-N. The full InChI is InChI=1S/C25H23N3O5/c26-15-5-7-18-21(11-15)33-22-12-16(28-23(29)10-9-20(27)24(30)31)6-8-19(22)25(18)17-4-2-1-3-14(17)13-32-25/h1-8,11-12,20H,9-10,13,26-27H2,(H,28,29)(H,30,31)/t20-,25?/m1/s1.
What are the key properties of (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid?
(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid has a molecular weight of 445.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 177291077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).