(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

C50H60Cl4N12O18 — CID 159140662

IUPAC(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
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1Cl)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1Cl)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(Cl)c1
InChIInChI=1S/C18H19ClN6O7.C17H21Cl2N3O6.C15H20ClN3O5/c19-9-3-7(23-13(27)4-8-11(26)5-12(20)25-16(8)21)6-22-15(9)17(30)24-10(18(31)32)1-2-14(28)29;1-3-27-14(24)6-5-12(17(26)28-4-2)22-16(25)15-11(19)7-10(9-20-15)21-13(23)8-18;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13/h3,6,10,26H,1-2,4-5H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25);7,9,12H,3-6,8H2,1-2H3,(H,21,23)(H,22,25);7-8,11H,3-6,17H2,1-2H3,(H,19,21)/t10-;12-;11-/m000/s1
InChIKeyNOOMIWQBZUGZSH-PTJFPETLSA-N
MW1258.91 g/mol
LogP3.90
Rot. Bonds27

About (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

(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 (PubChem CID 159140662) has the molecular formula C50H60Cl4N12O18 and a molecular weight of 1258.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159140662
Molecular FormulaC50H60Cl4N12O18
Molecular Weight1258.91 g/mol
Exact Mass1256.29
IUPAC Name(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
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1Cl)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1Cl)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(Cl)c1
InChIInChI=1S/C18H19ClN6O7.C17H21Cl2N3O6.C15H20ClN3O5/c19-9-3-7(23-13(27)4-8-11(26)5-12(20)25-16(8)21)6-22-15(9)17(30)24-10(18(31)32)1-2-14(28)29;1-3-27-14(24)6-5-12(17(26)28-4-2)22-16(25)15-11(19)7-10(9-20-15)21-13(23)8-18;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13/h3,6,10,26H,1-2,4-5H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25);7,9,12H,3-6,8H2,1-2H3,(H,21,23)(H,22,25);7-8,11H,3-6,17H2,1-2H3,(H,19,21)/t10-;12-;11-/m000/s1
InChIKeyNOOMIWQBZUGZSH-PTJFPETLSA-N
XLogP3.90
TPSA472.45 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.91
LogP ≤ 53.90
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-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 with MolForge

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Related Compounds

(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
(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-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
diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-chloropyridine-2-carbonyl]amino]pentanedioate
CID 157852601
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid
CID 159140663

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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1Cl)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1Cl)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(Cl)c1.
What is the InChIKey of (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?
The InChIKey is NOOMIWQBZUGZSH-PTJFPETLSA-N. The full InChI is InChI=1S/C18H19ClN6O7.C17H21Cl2N3O6.C15H20ClN3O5/c19-9-3-7(23-13(27)4-8-11(26)5-12(20)25-16(8)21)6-22-15(9)17(30)24-10(18(31)32)1-2-14(28)29;1-3-27-14(24)6-5-12(17(26)28-4-2)22-16(25)15-11(19)7-10(9-20-15)21-13(23)8-18;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13/h3,6,10,26H,1-2,4-5H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25);7,9,12H,3-6,8H2,1-2H3,(H,21,23)(H,22,25);7-8,11H,3-6,17H2,1-2H3,(H,19,21)/t10-;12-;11-/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-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?
(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 has a molecular weight of 1258.91 g/mol, XLogP of 3.90, 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-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 is sourced from PubChem (CID 159140662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).