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

C53H69ClN12O18 — CID 157425770

IUPAC(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C19H22N6O7.C18H24ClN3O6.C16H23N3O5/c1-8-4-9(23-14(27)5-10-12(26)6-13(20)25-17(10)21)7-22-16(8)18(30)24-11(19(31)32)2-3-15(28)29;1-4-27-15(24)7-6-13(18(26)28-5-2)22-17(25)16-11(3)8-12(10-20-16)21-14(23)9-19;1-4-23-13(20)7-6-12(16(22)24-5-2)19-15(21)14-10(3)8-11(17)9-18-14/h4,7,11,26H,2-3,5-6H2,1H3,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25);8,10,13H,4-7,9H2,1-3H3,(H,21,23)(H,22,25);8-9,12H,4-7,17H2,1-3H3,(H,19,21)/t11-;13-;12-/m000/s1
InChIKeyODUQOUNLNMWYIM-YHWZEIOESA-N
MW1197.65 g/mol
LogP2.87
Rot. Bonds27

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

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate (PubChem CID 157425770) has the molecular formula C53H69ClN12O18 and a molecular weight of 1197.65 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
PubChem CID157425770
Molecular FormulaC53H69ClN12O18
Molecular Weight1197.65 g/mol
Exact Mass1196.45
IUPAC Name(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C19H22N6O7.C18H24ClN3O6.C16H23N3O5/c1-8-4-9(23-14(27)5-10-12(26)6-13(20)25-17(10)21)7-22-16(8)18(30)24-11(19(31)32)2-3-15(28)29;1-4-27-15(24)7-6-13(18(26)28-5-2)22-17(25)16-11(3)8-12(10-20-16)21-14(23)9-19;1-4-23-13(20)7-6-12(16(22)24-5-2)19-15(21)14-10(3)8-11(17)9-18-14/h4,7,11,26H,2-3,5-6H2,1H3,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25);8,10,13H,4-7,9H2,1-3H3,(H,21,23)(H,22,25);8-9,12H,4-7,17H2,1-3H3,(H,19,21)/t11-;13-;12-/m000/s1
InChIKeyODUQOUNLNMWYIM-YHWZEIOESA-N
XLogP2.87
TPSA472.45 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.65
LogP ≤ 52.87
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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
CID 158396246
diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
CID 146213844
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-chloropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-chloropyridine-2-carbonyl]amino]pentanedioate
CID 157852599
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-chloropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioate
CID 159140662
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
CID 159207798
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-phenylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
CID 159547310
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
CID 159737198
(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
(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
Diethyl 2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
CID 175088992

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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate (CID 157425770) is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is ODUQOUNLNMWYIM-YHWZEIOESA-N. The full InChI is InChI=1S/C19H22N6O7.C18H24ClN3O6.C16H23N3O5/c1-8-4-9(23-14(27)5-10-12(26)6-13(20)25-17(10)21)7-22-16(8)18(30)24-11(19(31)32)2-3-15(28)29;1-4-27-15(24)7-6-13(18(26)28-5-2)22-17(25)16-11(3)8-12(10-20-16)21-14(23)9-19;1-4-23-13(20)7-6-12(16(22)24-5-2)19-15(21)14-10(3)8-11(17)9-18-14/h4,7,11,26H,2-3,5-6H2,1H3,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25);8,10,13H,4-7,9H2,1-3H3,(H,21,23)(H,22,25);8-9,12H,4-7,17H2,1-3H3,(H,19,21)/t11-;13-;12-/m000/s1.
What are the key properties of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 1197.65 g/mol, XLogP of 2.87, 27 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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-methylpyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 157425770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).