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

C17H23N7O7 — CID 166594601

IUPAC(2S)-2-[[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)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2)C(N)N1
InChIInChI=1S/C17H23N7O7/c18-13-8(14(28)24-17(19)23-13)5-11(25)21-7-1-2-9(20-6-7)15(29)22-10(16(30)31)3-4-12(26)27/h1-2,6,8,10,13,17,23H,3-5,18-19H2,(H,21,25)(H,22,29)(H,24,28)(H,26,27)(H,30,31)/t8?,10-,13?,17?/m0/s1
InChIKeyJHFLBTVPLTWGPV-KATUSFKPSA-N
MW437.41 g/mol
LogP-2.68
Rot. Bonds9

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

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594601) has the molecular formula C17H23N7O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is (2S)-2-[[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-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID166594601
Molecular FormulaC17H23N7O7
Molecular Weight437.41 g/mol
Exact Mass437.17
IUPAC Name(2S)-2-[[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)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2)C(N)N1
InChIInChI=1S/C17H23N7O7/c18-13-8(14(28)24-17(19)23-13)5-11(25)21-7-1-2-9(20-6-7)15(29)22-10(16(30)31)3-4-12(26)27/h1-2,6,8,10,13,17,23H,3-5,18-19H2,(H,21,25)(H,22,29)(H,24,28)(H,26,27)(H,30,31)/t8?,10-,13?,17?/m0/s1
InChIKeyJHFLBTVPLTWGPV-KATUSFKPSA-N
XLogP-2.68
TPSA238.86 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 5-2.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[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-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid (CID 166594601) is (2S)-2-[[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-[[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-[[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)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2)C(N)N1.
What is the InChIKey of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is JHFLBTVPLTWGPV-KATUSFKPSA-N. The full InChI is InChI=1S/C17H23N7O7/c18-13-8(14(28)24-17(19)23-13)5-11(25)21-7-1-2-9(20-6-7)15(29)22-10(16(30)31)3-4-12(26)27/h1-2,6,8,10,13,17,23H,3-5,18-19H2,(H,21,25)(H,22,29)(H,24,28)(H,26,27)(H,30,31)/t8?,10-,13?,17?/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[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 437.41 g/mol, XLogP of -2.68, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[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 166594601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).