(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

C24H34N4O5 — CID 23863724

IUPAC(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESNCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C24H34N4O5/c25-9-2-1-3-10-26-22(30)18-15-20-23(31)27-11-5-8-19(27)24(32)28(20)21(18)16-6-4-7-17(14-16)33-13-12-29/h4,6-7,14,18-21,29H,1-3,5,8-13,15,25H2,(H,26,30)/t18-,19+,20-,21-/m1/s1
InChIKeyKYHLOEGBLGXRBN-PLACYPQZSA-N
MW458.56 g/mol
LogP0.57
Rot. Bonds10

About (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (PubChem CID 23863724) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.

Molecular Properties

Compound Name(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
PubChem CID23863724
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESNCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C24H34N4O5/c25-9-2-1-3-10-26-22(30)18-15-20-23(31)27-11-5-8-19(27)24(32)28(20)21(18)16-6-4-7-17(14-16)33-13-12-29/h4,6-7,14,18-21,29H,1-3,5,8-13,15,25H2,(H,26,30)/t18-,19+,20-,21-/m1/s1
InChIKeyKYHLOEGBLGXRBN-PLACYPQZSA-N
XLogP0.57
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The IUPAC name of (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (CID 23863724) is (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.
What is the SMILES notation for (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The canonical SMILES for (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1cccc(OCCO)c1.
What is the InChIKey of (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The InChIKey is KYHLOEGBLGXRBN-PLACYPQZSA-N. The full InChI is InChI=1S/C24H34N4O5/c25-9-2-1-3-10-26-22(30)18-15-20-23(31)27-11-5-8-19(27)24(32)28(20)21(18)16-6-4-7-17(14-16)33-13-12-29/h4,6-7,14,18-21,29H,1-3,5,8-13,15,25H2,(H,26,30)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is sourced from PubChem (CID 23863724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).