(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid

C28H44N4O6 — CID 44544420

IUPAC(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@@H]1Cc2ccc(cc2)OCCCCOC[C@H](C2CCCCC2)NC1=O)C(=O)O
InChIInChI=1S/C28H44N4O6/c29-15-5-4-10-23(27(34)35)31-28(36)32-24-18-20-11-13-22(14-12-20)38-17-7-6-16-37-19-25(30-26(24)33)21-8-2-1-3-9-21/h11-14,21,23-25H,1-10,15-19,29H2,(H,30,33)(H,34,35)(H2,31,32,36)/t23-,24+,25+/m0/s1
InChIKeyGGWRPAFPNBTEKN-ISJGIBHGSA-N
MW532.68 g/mol
LogP2.73
Rot. Bonds8

About (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid (PubChem CID 44544420) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
PubChem CID44544420
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Name(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@@H]1Cc2ccc(cc2)OCCCCOC[C@H](C2CCCCC2)NC1=O)C(=O)O
InChIInChI=1S/C28H44N4O6/c29-15-5-4-10-23(27(34)35)31-28(36)32-24-18-20-11-13-22(14-12-20)38-17-7-6-16-37-19-25(30-26(24)33)21-8-2-1-3-9-21/h11-14,21,23-25H,1-10,15-19,29H2,(H,30,33)(H,34,35)(H2,31,32,36)/t23-,24+,25+/m0/s1
InChIKeyGGWRPAFPNBTEKN-ISJGIBHGSA-N
XLogP2.73
TPSA152.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid (CID 44544420) is (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)N[C@@H]1Cc2ccc(cc2)OCCCCOC[C@H](C2CCCCC2)NC1=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
The InChIKey is GGWRPAFPNBTEKN-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H44N4O6/c29-15-5-4-10-23(27(34)35)31-28(36)32-24-18-20-11-13-22(14-12-20)38-17-7-6-16-37-19-25(30-26(24)33)21-8-2-1-3-9-21/h11-14,21,23-25H,1-10,15-19,29H2,(H,30,33)(H,34,35)(H2,31,32,36)/t23-,24+,25+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid has a molecular weight of 532.68 g/mol, XLogP of 2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 44544420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).