(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

C68H75ClN12O18 — CID 159547310

IUPAC(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
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(-c2ccccc2)n1)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C24H24N6O7.C23H26ClN3O6.C21H25N3O5/c25-18-11-17(31)13(22(26)30-18)10-19(32)27-14-6-7-15(28-21(14)12-4-2-1-3-5-12)23(35)29-16(24(36)37)8-9-20(33)34;1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15;1-3-28-18(25)13-12-17(21(27)29-4-2)24-20(26)16-11-10-15(22)19(23-16)14-8-6-5-7-9-14/h1-7,16,31H,8-11H2,(H,27,32)(H,29,35)(H,33,34)(H,36,37)(H3,25,26,30);5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30);5-11,17H,3-4,12-13,22H2,1-2H3,(H,24,26)/t16-;18-;17-/m000/s1
InChIKeyMWJFLTIXODGJRY-CSCVUYFYSA-N
MW1383.87 g/mol
LogP6.94
Rot. Bonds30

About (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

(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 (PubChem CID 159547310) has the molecular formula C68H75ClN12O18 and a molecular weight of 1383.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159547310
Molecular FormulaC68H75ClN12O18
Molecular Weight1383.87 g/mol
Exact Mass1382.50
IUPAC Name(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
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(-c2ccccc2)n1)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C24H24N6O7.C23H26ClN3O6.C21H25N3O5/c25-18-11-17(31)13(22(26)30-18)10-19(32)27-14-6-7-15(28-21(14)12-4-2-1-3-5-12)23(35)29-16(24(36)37)8-9-20(33)34;1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15;1-3-28-18(25)13-12-17(21(27)29-4-2)24-20(26)16-11-10-15(22)19(23-16)14-8-6-5-7-9-14/h1-7,16,31H,8-11H2,(H,27,32)(H,29,35)(H,33,34)(H,36,37)(H3,25,26,30);5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30);5-11,17H,3-4,12-13,22H2,1-2H3,(H,24,26)/t16-;18-;17-/m000/s1
InChIKeyMWJFLTIXODGJRY-CSCVUYFYSA-N
XLogP6.94
TPSA472.45 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.87
LogP ≤ 56.94
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-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 with MolForge

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Related Compounds

diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
CID 146213845
(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-(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-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]-6-phenoxypyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-6-phenoxypyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenoxypyridine-2-carbonyl]amino]pentanedioate
CID 160068038
Diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
CID 175083503

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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(-c2ccccc2)n1)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MWJFLTIXODGJRY-CSCVUYFYSA-N. The full InChI is InChI=1S/C24H24N6O7.C23H26ClN3O6.C21H25N3O5/c25-18-11-17(31)13(22(26)30-18)10-19(32)27-14-6-7-15(28-21(14)12-4-2-1-3-5-12)23(35)29-16(24(36)37)8-9-20(33)34;1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15;1-3-28-18(25)13-12-17(21(27)29-4-2)24-20(26)16-11-10-15(22)19(23-16)14-8-6-5-7-9-14/h1-7,16,31H,8-11H2,(H,27,32)(H,29,35)(H,33,34)(H,36,37)(H3,25,26,30);5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30);5-11,17H,3-4,12-13,22H2,1-2H3,(H,24,26)/t16-;18-;17-/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-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?
(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 has a molecular weight of 1383.87 g/mol, XLogP of 6.94, 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-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 is sourced from PubChem (CID 159547310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).