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

C18H25N7O7 — CID 166594614

IUPAC(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
SMILESCc1cc(NC(=O)CC2C(=O)NC(N)NC2N)cnc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H25N7O7/c1-7-4-8(22-11(26)5-9-14(19)24-18(20)25-15(9)29)6-21-13(7)16(30)23-10(17(31)32)2-3-12(27)28/h4,6,9-10,14,18,24H,2-3,5,19-20H2,1H3,(H,22,26)(H,23,30)(H,25,29)(H,27,28)(H,31,32)/t9?,10-,14?,18?/m0/s1
InChIKeyGKCXVXMYLSKWER-FWEZSHSPSA-N
MW451.44 g/mol
LogP-2.37
Rot. Bonds9

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

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594614) has the molecular formula C18H25N7O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID166594614
Molecular FormulaC18H25N7O7
Molecular Weight451.44 g/mol
Exact Mass451.18
IUPAC Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
SMILESCc1cc(NC(=O)CC2C(=O)NC(N)NC2N)cnc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H25N7O7/c1-7-4-8(22-11(26)5-9-14(19)24-18(20)25-15(9)29)6-21-13(7)16(30)23-10(17(31)32)2-3-12(27)28/h4,6,9-10,14,18,24H,2-3,5,19-20H2,1H3,(H,22,26)(H,23,30)(H,25,29)(H,27,28)(H,31,32)/t9?,10-,14?,18?/m0/s1
InChIKeyGKCXVXMYLSKWER-FWEZSHSPSA-N
XLogP-2.37
TPSA238.86 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 5-2.37
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]-3-methylpyridine-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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid (CID 166594614) is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-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]-3-methylpyridine-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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid is Cc1cc(NC(=O)CC2C(=O)NC(N)NC2N)cnc1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is GKCXVXMYLSKWER-FWEZSHSPSA-N. The full InChI is InChI=1S/C18H25N7O7/c1-7-4-8(22-11(26)5-9-14(19)24-18(20)25-15(9)29)6-21-13(7)16(30)23-10(17(31)32)2-3-12(27)28/h4,6,9-10,14,18,24H,2-3,5,19-20H2,1H3,(H,22,26)(H,23,30)(H,25,29)(H,27,28)(H,31,32)/t9?,10-,14?,18?/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 451.44 g/mol, XLogP of -2.37, 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]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 166594614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).