[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium

C36H39N6O7+ — CID 101264722

IUPAC[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\C(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)cc-3oc2c1
InChIInChI=1S/C36H38N6O7/c1-19(37)34(45)41-15-5-9-27(41)32(43)39-21-11-13-25-29(17-21)49-30-18-22(40-33(44)28-10-6-16-42(28)35(46)20(2)38)12-14-26(30)31(25)23-7-3-4-8-24(23)36(47)48/h3-4,7-8,11-14,17-20,27-28H,5-6,9-10,15-16,37-38H2,1-2H3,(H,39,43)(H,47,48)/p+1/b40-22+/t19-,20-,27-,28-/m0/s1
InChIKeyIGFJVLLAAXLCOZ-RGJHSNNWSA-O
MW667.74 g/mol
LogP1.03
Rot. Bonds7

About [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium

[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium (PubChem CID 101264722) has the molecular formula C36H39N6O7+ and a molecular weight of 667.74 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium
PubChem CID101264722
Molecular FormulaC36H39N6O7+
Molecular Weight667.74 g/mol
Exact Mass667.29
IUPAC Name[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\C(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)cc-3oc2c1
InChIInChI=1S/C36H38N6O7/c1-19(37)34(45)41-15-5-9-27(41)32(43)39-21-11-13-25-29(17-21)49-30-18-22(40-33(44)28-10-6-16-42(28)35(46)20(2)38)12-14-26(30)31(25)23-7-3-4-8-24(23)36(47)48/h3-4,7-8,11-14,17-20,27-28H,5-6,9-10,15-16,37-38H2,1-2H3,(H,39,43)(H,47,48)/p+1/b40-22+/t19-,20-,27-,28-/m0/s1
InChIKeyIGFJVLLAAXLCOZ-RGJHSNNWSA-O
XLogP1.03
TPSA203.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 122443650
1-[(2S)-2-aminopropanoyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119293621
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium
CID 149406399
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
1-(2-methylpropanoyl)-N-(4-phenyldiazenylphenyl)pyrrolidine-2-carboxamide
CID 60527303
1-(2-aminopropanoyl)-N-[4-(11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 123503664
(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 118340361

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium?
The IUPAC name of [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium (CID 101264722) is [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium.
What is the SMILES notation for [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium?
The canonical SMILES for [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\C(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)cc-3oc2c1.
What is the InChIKey of [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium?
The InChIKey is IGFJVLLAAXLCOZ-RGJHSNNWSA-O. The full InChI is InChI=1S/C36H38N6O7/c1-19(37)34(45)41-15-5-9-27(41)32(43)39-21-11-13-25-29(17-21)49-30-18-22(40-33(44)28-10-6-16-42(28)35(46)20(2)38)12-14-26(30)31(25)23-7-3-4-8-24(23)36(47)48/h3-4,7-8,11-14,17-20,27-28H,5-6,9-10,15-16,37-38H2,1-2H3,(H,39,43)(H,47,48)/p+1/b40-22+/t19-,20-,27-,28-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium?
[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium has a molecular weight of 667.74 g/mol, XLogP of 1.03, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium is sourced from PubChem (CID 101264722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).