2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid

C23H39N5O12 — CID 54114945

IUPAC2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C(C)=O)C(N)=O)C(=O)O
InChIInChI=1S/C23H39N5O12/c1-5-6-14(22(37)38)27-16(33)8-7-13(20(24)35)28-21(36)10(2)25-23(39)40-19(18(34)15(32)9-29)17(11(3)30)26-12(4)31/h10,13-15,17-19,29,32,34H,5-9H2,1-4H3,(H2,24,35)(H,25,39)(H,26,31)(H,27,33)(H,28,36)(H,37,38)/t10?,13?,14?,15-,17+,18-,19-/m1/s1
InChIKeyNJRQNABPXMXVPW-DGXBDKDTSA-N
MW577.59 g/mol
LogP-3.60
Rot. Bonds18

About 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid

2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid (PubChem CID 54114945) has the molecular formula C23H39N5O12 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
PubChem CID54114945
Molecular FormulaC23H39N5O12
Molecular Weight577.59 g/mol
Exact Mass577.26
IUPAC Name2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C(C)=O)C(N)=O)C(=O)O
InChIInChI=1S/C23H39N5O12/c1-5-6-14(22(37)38)27-16(33)8-7-13(20(24)35)28-21(36)10(2)25-23(39)40-19(18(34)15(32)9-29)17(11(3)30)26-12(4)31/h10,13-15,17-19,29,32,34H,5-9H2,1-4H3,(H2,24,35)(H,25,39)(H,26,31)(H,27,33)(H,28,36)(H,37,38)/t10?,13?,14?,15-,17+,18-,19-/m1/s1
InChIKeyNJRQNABPXMXVPW-DGXBDKDTSA-N
XLogP-3.60
TPSA283.78 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 5-3.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?
The IUPAC name of 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid (CID 54114945) is 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid is CCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C(C)=O)C(N)=O)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?
The InChIKey is NJRQNABPXMXVPW-DGXBDKDTSA-N. The full InChI is InChI=1S/C23H39N5O12/c1-5-6-14(22(37)38)27-16(33)8-7-13(20(24)35)28-21(36)10(2)25-23(39)40-19(18(34)15(32)9-29)17(11(3)30)26-12(4)31/h10,13-15,17-19,29,32,34H,5-9H2,1-4H3,(H2,24,35)(H,25,39)(H,26,31)(H,27,33)(H,28,36)(H,37,38)/t10?,13?,14?,15-,17+,18-,19-/m1/s1.
What are the key properties of 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid?
2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid has a molecular weight of 577.59 g/mol, XLogP of -3.60, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[(2R,3R,4R,5R)-5-acetamido-1,2,3-trihydroxy-6-oxoheptan-4-yl]oxycarbonylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]pentanoic acid is sourced from PubChem (CID 54114945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).