(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

C28H43NO5 — CID 10073584

IUPAC(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C28H43NO5/c1-6-7-8-9-13-16-24-21(4)28(32)34-26(20(2)3)27(31)29(5)23(17-18-25(30)33-24)19-22-14-11-10-12-15-22/h10-12,14-15,20-21,23-24,26H,6-9,13,16-19H2,1-5H3/t21-,23+,24+,26-/m0/s1
InChIKeyVHUIPQJPOUPXDB-PFHLPCBSSA-N
MW473.65 g/mol
LogP5.33
Rot. Bonds9

About (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (PubChem CID 10073584) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.

Molecular Properties

Compound Name(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
PubChem CID10073584
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C28H43NO5/c1-6-7-8-9-13-16-24-21(4)28(32)34-26(20(2)3)27(31)29(5)23(17-18-25(30)33-24)19-22-14-11-10-12-15-22/h10-12,14-15,20-21,23-24,26H,6-9,13,16-19H2,1-5H3/t21-,23+,24+,26-/m0/s1
InChIKeyVHUIPQJPOUPXDB-PFHLPCBSSA-N
XLogP5.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The IUPAC name of (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (CID 10073584) is (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.
What is the SMILES notation for (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The canonical SMILES for (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is CCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
The InChIKey is VHUIPQJPOUPXDB-PFHLPCBSSA-N. The full InChI is InChI=1S/C28H43NO5/c1-6-7-8-9-13-16-24-21(4)28(32)34-26(20(2)3)27(31)29(5)23(17-18-25(30)33-24)19-22-14-11-10-12-15-22/h10-12,14-15,20-21,23-24,26H,6-9,13,16-19H2,1-5H3/t21-,23+,24+,26-/m0/s1.
What are the key properties of (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?
(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione has a molecular weight of 473.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is sourced from PubChem (CID 10073584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).