(2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid

C17H22ClN7O7 — CID 166594613

IUPAC(2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c2)C(N)N1
InChIInChI=1S/C17H22ClN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,7,9,13,17,24H,1-2,4,19-20H2,(H,22,26)(H,23,30)(H,25,29)(H,27,28)(H,31,32)/t7?,9-,13?,17?/m0/s1
InChIKeyQTOSYQPXEHONKD-ACVITNRYSA-N
MW471.86 g/mol
LogP-2.03
Rot. Bonds9

About (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594613) has the molecular formula C17H22ClN7O7 and a molecular weight of 471.86 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID166594613
Molecular FormulaC17H22ClN7O7
Molecular Weight471.86 g/mol
Exact Mass471.13
IUPAC Name(2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c2)C(N)N1
InChIInChI=1S/C17H22ClN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,7,9,13,17,24H,1-2,4,19-20H2,(H,22,26)(H,23,30)(H,25,29)(H,27,28)(H,31,32)/t7?,9-,13?,17?/m0/s1
InChIKeyQTOSYQPXEHONKD-ACVITNRYSA-N
XLogP-2.03
TPSA238.86 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 5-2.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid (CID 166594613) is (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid is NC1NC(=O)C(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c2)C(N)N1.
What is the InChIKey of (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is QTOSYQPXEHONKD-ACVITNRYSA-N. The full InChI is InChI=1S/C17H22ClN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,7,9,13,17,24H,1-2,4,19-20H2,(H,22,26)(H,23,30)(H,25,29)(H,27,28)(H,31,32)/t7?,9-,13?,17?/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 471.86 g/mol, XLogP of -2.03, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 166594613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).