(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate

C56H69ClN12O18 — CID 159935885

IUPAC(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate
SMILESC=Cc1nc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)ccc1N.C=Cc1nc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)ccc1NC(=O)CCl.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1C=C
InChIInChI=1S/C20H22N6O7.C19H24ClN3O6.C17H23N3O5/c1-2-10-11(24-16(28)7-9-14(27)8-15(21)26-18(9)22)3-4-12(23-10)19(31)25-13(20(32)33)5-6-17(29)30;1-4-12-13(22-16(24)11-20)7-8-14(21-12)18(26)23-15(19(27)29-6-3)9-10-17(25)28-5-2;1-4-12-11(18)7-8-13(19-12)16(22)20-14(17(23)25-6-3)9-10-15(21)24-5-2/h2-4,13,27H,1,5-8H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H3,21,22,26);4,7-8,15H,1,5-6,9-11H2,2-3H3,(H,22,24)(H,23,26);4,7-8,14H,1,5-6,9-10,18H2,2-3H3,(H,20,22)/t13-;15-;14-/m000/s1
InChIKeyKTPFVUWWKCITCS-PQSYTLMKSA-N
MW1233.69 g/mol
LogP3.87
Rot. Bonds30

About (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate (PubChem CID 159935885) has the molecular formula C56H69ClN12O18 and a molecular weight of 1233.69 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate
PubChem CID159935885
Molecular FormulaC56H69ClN12O18
Molecular Weight1233.69 g/mol
Exact Mass1232.45
IUPAC Name(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate
SMILESC=Cc1nc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)ccc1N.C=Cc1nc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)ccc1NC(=O)CCl.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1C=C
InChIInChI=1S/C20H22N6O7.C19H24ClN3O6.C17H23N3O5/c1-2-10-11(24-16(28)7-9-14(27)8-15(21)26-18(9)22)3-4-12(23-10)19(31)25-13(20(32)33)5-6-17(29)30;1-4-12-13(22-16(24)11-20)7-8-14(21-12)18(26)23-15(19(27)29-6-3)9-10-17(25)28-5-2;1-4-12-11(18)7-8-13(19-12)16(22)20-14(17(23)25-6-3)9-10-15(21)24-5-2/h2-4,13,27H,1,5-8H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H3,21,22,26);4,7-8,15H,1,5-6,9-11H2,2-3H3,(H,22,24)(H,23,26);4,7-8,14H,1,5-6,9-10,18H2,2-3H3,(H,20,22)/t13-;15-;14-/m000/s1
InChIKeyKTPFVUWWKCITCS-PQSYTLMKSA-N
XLogP3.87
TPSA472.45 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.69
LogP ≤ 53.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid
CID 159935886
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
CID 157425771
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
CID 158396245
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)
CID 175570839
diethyl (2S)-2-[(5-amino-6-cyclopropylpyridine-2-carbonyl)amino]pentanedioate
CID 175570678
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 159374839
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
CID 159737199
diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate
CID 146213807
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate (CID 159935885) is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate is C=Cc1nc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)ccc1N.C=Cc1nc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)ccc1NC(=O)CCl.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1C=C.
What is the InChIKey of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is KTPFVUWWKCITCS-PQSYTLMKSA-N. The full InChI is InChI=1S/C20H22N6O7.C19H24ClN3O6.C17H23N3O5/c1-2-10-11(24-16(28)7-9-14(27)8-15(21)26-18(9)22)3-4-12(23-10)19(31)25-13(20(32)33)5-6-17(29)30;1-4-12-13(22-16(24)11-20)7-8-14(21-12)18(26)23-15(19(27)29-6-3)9-10-17(25)28-5-2;1-4-12-11(18)7-8-13(19-12)16(22)20-14(17(23)25-6-3)9-10-15(21)24-5-2/h2-4,13,27H,1,5-8H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H3,21,22,26);4,7-8,15H,1,5-6,9-11H2,2-3H3,(H,22,24)(H,23,26);4,7-8,14H,1,5-6,9-10,18H2,2-3H3,(H,20,22)/t13-;15-;14-/m000/s1.
What are the key properties of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate?
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 1233.69 g/mol, XLogP of 3.87, 30 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-ethenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 159935885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).