(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide

C26H28N4O3 — CID 177291086

IUPAC(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
InChIInChI=1S/C26H28N4O3/c27-12-4-3-7-22(29)25(31)30-18-9-11-21-24(14-18)33-23-13-17(28)8-10-20(23)26(21)19-6-2-1-5-16(19)15-32-26/h1-2,5-6,8-11,13-14,22H,3-4,7,12,15,27-29H2,(H,30,31)/t22-,26?/m0/s1
InChIKeyMSGKKOVAPVGGRR-CHQVSRGASA-N
MW444.54 g/mol
LogP3.59
Rot. Bonds6

About (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide

(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide (PubChem CID 177291086) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
PubChem CID177291086
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
InChIInChI=1S/C26H28N4O3/c27-12-4-3-7-22(29)25(31)30-18-9-11-21-24(14-18)33-23-13-17(28)8-10-20(23)26(21)19-6-2-1-5-16(19)15-32-26/h1-2,5-6,8-11,13-14,22H,3-4,7,12,15,27-29H2,(H,30,31)/t22-,26?/m0/s1
InChIKeyMSGKKOVAPVGGRR-CHQVSRGASA-N
XLogP3.59
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
CID 167275946
(2R)-2-amino-5-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-5-oxopentanoic acid
CID 177291077
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide
CID 167275508
(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)-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
2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid
CID 167275429
N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide
CID 118118910
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide (CID 177291086) is (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide is NCCCC[C@H](N)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21.
What is the InChIKey of (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?
The InChIKey is MSGKKOVAPVGGRR-CHQVSRGASA-N. The full InChI is InChI=1S/C26H28N4O3/c27-12-4-3-7-22(29)25(31)30-18-9-11-21-24(14-18)33-23-13-17(28)8-10-20(23)26(21)19-6-2-1-5-16(19)15-32-26/h1-2,5-6,8-11,13-14,22H,3-4,7,12,15,27-29H2,(H,30,31)/t22-,26?/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide?
(2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide has a molecular weight of 444.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)hexanamide is sourced from PubChem (CID 177291086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).