(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal

C10H17N3O3 — CID 173024701

IUPAC(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal
SMILESC[C@H](C=O)N1C(=O)[C@H](N)CCC[C@H](N)C1=O
InChIInChI=1S/C10H17N3O3/c1-6(5-14)13-9(15)7(11)3-2-4-8(12)10(13)16/h5-8H,2-4,11-12H2,1H3/t6-,7-,8+/m1/s1
InChIKeyGTQNSPZHUWUYNW-PRJMDXOYSA-N
MW227.26 g/mol
LogP-1.23
Rot. Bonds2

About (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal

(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal (PubChem CID 173024701) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal
PubChem CID173024701
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal
SMILESC[C@H](C=O)N1C(=O)[C@H](N)CCC[C@H](N)C1=O
InChIInChI=1S/C10H17N3O3/c1-6(5-14)13-9(15)7(11)3-2-4-8(12)10(13)16/h5-8H,2-4,11-12H2,1H3/t6-,7-,8+/m1/s1
InChIKeyGTQNSPZHUWUYNW-PRJMDXOYSA-N
XLogP-1.23
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal?
The IUPAC name of (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal (CID 173024701) is (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal.
What is the SMILES notation for (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal?
The canonical SMILES for (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal is C[C@H](C=O)N1C(=O)[C@H](N)CCC[C@H](N)C1=O.
What is the InChIKey of (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal?
The InChIKey is GTQNSPZHUWUYNW-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-6(5-14)13-9(15)7(11)3-2-4-8(12)10(13)16/h5-8H,2-4,11-12H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal?
(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal has a molecular weight of 227.26 g/mol, XLogP of -1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal is sourced from PubChem (CID 173024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).