(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid

C26H39N3O6 — CID 58360485

IUPAC(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid
SMILESCC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCN)C(=O)O)C(=O)N1
InChIInChI=1S/C26H39N3O6/c1-17(2)23-16-35-12-10-24(31)28-21-8-6-18(7-9-21)13-20(25(32)29-23)15-22(30)14-19(26(33)34)5-3-4-11-27/h6-9,17,19-20,23H,3-5,10-16,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t19-,20+,23-/m1/s1
InChIKeyFPAUPFURYXPQPB-ZRCGQRJVSA-N
MW489.61 g/mol
LogP2.52
Rot. Bonds10

About (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid

(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid (PubChem CID 58360485) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid
PubChem CID58360485
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid
SMILESCC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCN)C(=O)O)C(=O)N1
InChIInChI=1S/C26H39N3O6/c1-17(2)23-16-35-12-10-24(31)28-21-8-6-18(7-9-21)13-20(25(32)29-23)15-22(30)14-19(26(33)34)5-3-4-11-27/h6-9,17,19-20,23H,3-5,10-16,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t19-,20+,23-/m1/s1
InChIKeyFPAUPFURYXPQPB-ZRCGQRJVSA-N
XLogP2.52
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid?
The IUPAC name of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid (CID 58360485) is (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid is CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCN)C(=O)O)C(=O)N1.
What is the InChIKey of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid?
The InChIKey is FPAUPFURYXPQPB-ZRCGQRJVSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-17(2)23-16-35-12-10-24(31)28-21-8-6-18(7-9-21)13-20(25(32)29-23)15-22(30)14-19(26(33)34)5-3-4-11-27/h6-9,17,19-20,23H,3-5,10-16,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t19-,20+,23-/m1/s1.
What are the key properties of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid?
(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid has a molecular weight of 489.61 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid is sourced from PubChem (CID 58360485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).