N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide

C31H43N3O7 — CID 171347784

IUPACN-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CCC(=O)N(CC(=O)NC(=O)c3ccccc3)C(C)(C)C)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C31H43N3O7/c1-19-12-13-23-20(2)27(38)33(28-31(23)22(19)14-16-30(6,39-28)40-41-31)17-15-25(36)34(29(3,4)5)18-24(35)32-26(37)21-10-8-7-9-11-21/h7-11,19-20,22-23,28H,12-18H2,1-6H3,(H,32,35,37)/t19-,20-,22+,23+,28-,30+,31-/m1/s1
InChIKeyOKFAWCAMOBPNEU-XSUVWDJCSA-N
MW569.70 g/mol
LogP3.65
Rot. Bonds6

About N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide

N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide (PubChem CID 171347784) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide.

Molecular Properties

Compound NameN-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide
PubChem CID171347784
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC NameN-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CCC(=O)N(CC(=O)NC(=O)c3ccccc3)C(C)(C)C)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C31H43N3O7/c1-19-12-13-23-20(2)27(38)33(28-31(23)22(19)14-16-30(6,39-28)40-41-31)17-15-25(36)34(29(3,4)5)18-24(35)32-26(37)21-10-8-7-9-11-21/h7-11,19-20,22-23,28H,12-18H2,1-6H3,(H,32,35,37)/t19-,20-,22+,23+,28-,30+,31-/m1/s1
InChIKeyOKFAWCAMOBPNEU-XSUVWDJCSA-N
XLogP3.65
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide?
The IUPAC name of N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide (CID 171347784) is N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide.
What is the SMILES notation for N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide?
The canonical SMILES for N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CCC(=O)N(CC(=O)NC(=O)c3ccccc3)C(C)(C)C)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide?
The InChIKey is OKFAWCAMOBPNEU-XSUVWDJCSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-19-12-13-23-20(2)27(38)33(28-31(23)22(19)14-16-30(6,39-28)40-41-31)17-15-25(36)34(29(3,4)5)18-24(35)32-26(37)21-10-8-7-9-11-21/h7-11,19-20,22-23,28H,12-18H2,1-6H3,(H,32,35,37)/t19-,20-,22+,23+,28-,30+,31-/m1/s1.
What are the key properties of N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide?
N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide has a molecular weight of 569.70 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl-[3-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanoyl]amino]acetyl]benzamide is sourced from PubChem (CID 171347784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).