(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide

C27H26N4O4 — CID 129198473

IUPAC(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide
SMILESNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
InChIInChI=1S/C27H26N4O4/c28-14-25(32)31-11-3-6-22(31)26(33)30-18-8-10-21-24(13-18)35-23-12-17(29)7-9-20(23)27(21)19-5-2-1-4-16(19)15-34-27/h1-2,4-5,7-10,12-13,22H,3,6,11,14-15,28-29H2,(H,30,33)/t22-,27?/m0/s1
InChIKeyXDIBZNTXQYAOOL-YMQLSTQVSA-N
MW470.53 g/mol
LogP3.08
Rot. Bonds3

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

(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide (PubChem CID 129198473) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide
PubChem CID129198473
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide
SMILESNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
InChIInChI=1S/C27H26N4O4/c28-14-25(32)31-11-3-6-22(31)26(33)30-18-8-10-21-24(13-18)35-23-12-17(29)7-9-20(23)27(21)19-5-2-1-4-16(19)15-34-27/h1-2,4-5,7-10,12-13,22H,3,6,11,14-15,28-29H2,(H,30,33)/t22-,27?/m0/s1
InChIKeyXDIBZNTXQYAOOL-YMQLSTQVSA-N
XLogP3.08
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
(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
(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
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
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 149136388
1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
CID 60608683
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
CID 11876666
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide (CID 129198473) is (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide is NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21.
What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide?
The InChIKey is XDIBZNTXQYAOOL-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-14-25(32)31-11-3-6-22(31)26(33)30-18-8-10-21-24(13-18)35-23-12-17(29)7-9-20(23)27(21)19-5-2-1-4-16(19)15-34-27/h1-2,4-5,7-10,12-13,22H,3,6,11,14-15,28-29H2,(H,30,33)/t22-,27?/m0/s1.
What are the key properties of (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide?
(2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoacetyl)-N-(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129198473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).