(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid

C18H28N6O8 — CID 53389122

IUPAC(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCCCNc1nc(C(=O)N[C@H](CO)C(=O)O)c(NCCC)nc1C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C18H28N6O8/c1-3-5-19-13-11(15(27)21-9(7-25)17(29)30)24-14(20-6-4-2)12(23-13)16(28)22-10(8-26)18(31)32/h9-10,25-26H,3-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,27)(H,22,28)(H,29,30)(H,31,32)/t9-,10-/m1/s1
InChIKeyBQYLTGYFCBSYGK-NXEZZACHSA-N
MW456.46 g/mol
LogP-1.53
Rot. Bonds14

About (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 53389122) has the molecular formula C18H28N6O8 and a molecular weight of 456.46 g/mol. Its IUPAC name is (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID53389122
Molecular FormulaC18H28N6O8
Molecular Weight456.46 g/mol
Exact Mass456.20
IUPAC Name(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCCCNc1nc(C(=O)N[C@H](CO)C(=O)O)c(NCCC)nc1C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C18H28N6O8/c1-3-5-19-13-11(15(27)21-9(7-25)17(29)30)24-14(20-6-4-2)12(23-13)16(28)22-10(8-26)18(31)32/h9-10,25-26H,3-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,27)(H,22,28)(H,29,30)(H,31,32)/t9-,10-/m1/s1
InChIKeyBQYLTGYFCBSYGK-NXEZZACHSA-N
XLogP-1.53
TPSA223.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 5-1.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 53389122) is (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid is CCCNc1nc(C(=O)N[C@H](CO)C(=O)O)c(NCCC)nc1C(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BQYLTGYFCBSYGK-NXEZZACHSA-N. The full InChI is InChI=1S/C18H28N6O8/c1-3-5-19-13-11(15(27)21-9(7-25)17(29)30)24-14(20-6-4-2)12(23-13)16(28)22-10(8-26)18(31)32/h9-10,25-26H,3-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,27)(H,22,28)(H,29,30)(H,31,32)/t9-,10-/m1/s1.
What are the key properties of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 456.46 g/mol, XLogP of -1.53, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 53389122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).