(2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid

C16H25N3O6 — CID 11612487

IUPAC(2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid
SMILESN[C@H]1CCCC[C@@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN2C1=O
InChIInChI=1S/C16H25N3O6/c17-10-4-1-2-7-16(8-3-9-19(16)13(10)22)15(25)18-11(14(23)24)5-6-12(20)21/h10-11H,1-9,17H2,(H,18,25)(H,20,21)(H,23,24)/t10-,11-,16-/m0/s1
InChIKeyHFVWCBXRGUVLDM-MMPTUQATSA-N
MW355.39 g/mol
LogP-0.32
Rot. Bonds6

About (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid

(2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid (PubChem CID 11612487) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid
PubChem CID11612487
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid
SMILESN[C@H]1CCCC[C@@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN2C1=O
InChIInChI=1S/C16H25N3O6/c17-10-4-1-2-7-16(8-3-9-19(16)13(10)22)15(25)18-11(14(23)24)5-6-12(20)21/h10-11H,1-9,17H2,(H,18,25)(H,20,21)(H,23,24)/t10-,11-,16-/m0/s1
InChIKeyHFVWCBXRGUVLDM-MMPTUQATSA-N
XLogP-0.32
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid (CID 11612487) is (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid is N[C@H]1CCCC[C@@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN2C1=O.
What is the InChIKey of (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid?
The InChIKey is HFVWCBXRGUVLDM-MMPTUQATSA-N. The full InChI is InChI=1S/C16H25N3O6/c17-10-4-1-2-7-16(8-3-9-19(16)13(10)22)15(25)18-11(14(23)24)5-6-12(20)21/h10-11H,1-9,17H2,(H,18,25)(H,20,21)(H,23,24)/t10-,11-,16-/m0/s1.
What are the key properties of (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid has a molecular weight of 355.39 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S,10aS)-6-amino-5-oxo-1,2,3,6,7,8,9,10-octahydropyrrolo[1,2-a]azocine-10a-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 11612487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).